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NCID-ZINC05492767
MMsINC code: MMs02466207
Type:
Neutral
Formula:
C
1
7
H
1
5
N
5
O
5
SMILES:
O1C(C2OC2C1N1c2ncnc(NC(=O)c3ccccc3)c2NC1=O)CO
InChI:
InChI=1/C17H15N5O5/c23-6-9-11-12(27-11)16(26-9)22-14-10(20-17(22)25)13(18-7-19-14)21-15(24)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23H,6H2,(H,20,25)(H,18,19,21,24)/t9-,11-,12-,16-/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=81.6209 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 369.337 g/mol
logS: -3.25708
SlogP: 0.5654
Reactive groups: 1
Topological Properties
Globularity: 0.0173121
Sterimol/B1: 3.11326
Sterimol/B2: 3.29694
Sterimol/B3: 4.78202
Sterimol/B4: 5.02542
Sterimol/L: 18.3456
Surface and Volume Properties
Accessible surface: 597.012
Positive charged surface: 377.22
Negative charged surface: 219.792
Volume: 315.125
Hydrophobic surface: 348.595
Hydrophilic surface: 248.417
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.