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NCID-ZINC04430831
MMsINC code: MMs02388610
Type:
Ionized
Formula:
C
9
H
1
0
N
6
O
8
P-3
SMILES:
P(OCC1OC(n2nnc3c2N=C(NC3=O)N)C([O-])C1O)(=O)([O-])[O-]
InChI:
InChI=1/C9H12N6O8P/c10-9-11-6-3(7(18)12-9)13-14-15(6)8-5(17)4(16)2(23-8)1-22-24(19,20)21/h2,4-5,8,16H,1H2,(H2,19,20,21)(H3,10,11,12,18)/q-1/p-2/t2-,4-,5+,8-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=43.4009 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 361.187 g/mol
logS: -0.01988
SlogP: -5.1043
Reactive groups: 0
Topological Properties
Globularity: 0.107157
Sterimol/B1: 3.85932
Sterimol/B2: 4.03127
Sterimol/B3: 4.61727
Sterimol/B4: 5.14947
Sterimol/L: 15.5204
Surface and Volume Properties
Accessible surface: 528.276
Positive charged surface: 235.678
Negative charged surface: 292.598
Volume: 255.375
Hydrophobic surface: 97.8732
Hydrophilic surface: 430.4028
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Acid groups: 4
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02388609
NCID-ZINC04430831