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MMsINC code: MMs02425785

Type: Neutral
Formula: C₁₀H₁₄N₆O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=C(N)N(N)C(=O)c2nc1

InChI:

InChI=1/C10H14N6O5/c11-10-14-7-4(8(20)16(10)12)13-2-15(7)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,17-19H,1,12H2,(H2,11,14)/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.992 kcal/mol

Physical Properties
Molecular Weight: 298.259 g/mol	logS: -0.64559	SlogP: -3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.0662469	Sterimol/B1: 2.27325	Sterimol/B2: 3.16415	Sterimol/B3: 3.81238
Sterimol/B4: 6.22612	Sterimol/L: 14.5826

Surface and Volume Properties
Accessible surface: 492.065	Positive charged surface: 359.057	Negative charged surface: 133.008	Volume: 239.75
Hydrophobic surface: 148.401	Hydrophilic surface: 343.664

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02425786
NCID-ZINC04994738