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MMsINC code: MMs02388151

Type: Neutral
Formula: C₇H₈N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NN=O)C

InChI:

InChI=1/C7H8N6O3/c1-12-4-3(5(14)13(2)7(12)15)8-6(9-4)10-11-16/h1-2H3,(H2,8,9,10,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.7945 kcal/mol

Physical Properties
Molecular Weight: 224.18 g/mol	logS: -1.55029	SlogP: 0.1448	Reactive groups: 0

Topological Properties
Globularity: 0.0178589	Sterimol/B1: 1.969	Sterimol/B2: 2.37465	Sterimol/B3: 2.51309
Sterimol/B4: 7.12261	Sterimol/L: 12.9716

Surface and Volume Properties
Accessible surface: 393.922	Positive charged surface: 248.893	Negative charged surface: 145.029	Volume: 176.5
Hydrophobic surface: 227.509	Hydrophilic surface: 166.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.