MMsINC Database Search


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MMsINC code: MMs02138853

Type: Neutral
Formula: C₉H₇N₅

SMILES:

[nH]1nc(nc1CC#N)-c1ncccc1

InChI:

InChI=1/C9H7N5/c10-5-4-8-12-9(14-13-8)7-3-1-2-6-11-7/h1-3,6H,4H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.628 kcal/mol

Physical Properties
Molecular Weight: 185.19 g/mol	logS: -1.62392	SlogP: 0.932754	Reactive groups: 0

Topological Properties
Globularity: 0.0243857	Sterimol/B1: 2.89894	Sterimol/B2: 2.9869	Sterimol/B3: 3.19986
Sterimol/B4: 4.91122	Sterimol/L: 12.3674

Surface and Volume Properties
Accessible surface: 392.873	Positive charged surface: 248.596	Negative charged surface: 144.277	Volume: 171.75
Hydrophobic surface: 211.07	Hydrophilic surface: 181.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.