MMsINC Database Search


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MMsINC code: MMs02659774

Type: Neutral
Formula: C₉H₆N₄O

SMILES:

O=C1NC=Nc2c1cc1nc[nH]c1c2

InChI:

InChI=1/C9H6N4O/c14-9-5-1-7-8(12-3-11-7)2-6(5)10-4-13-9/h1-4H,(H,11,12)(H,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6106 kcal/mol

Physical Properties
Molecular Weight: 186.174 g/mol	logS: -2.50743	SlogP: 0.9661	Reactive groups: 0

Topological Properties
Globularity: 2.31079e-07	Sterimol/B1: 2.09776	Sterimol/B2: 2.0983	Sterimol/B3: 2.6704
Sterimol/B4: 5.35381	Sterimol/L: 11.6859

Surface and Volume Properties
Accessible surface: 346.774	Positive charged surface: 237.558	Negative charged surface: 109.217	Volume: 161.625
Hydrophobic surface: 175.856	Hydrophilic surface: 170.918

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.