MMsINC Database Search


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MMsINC code: MMs03257116

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(NCc1cccnc1)CC#N

InChI:

InChI=1/C9H9N3O/c10-4-3-9(13)12-7-8-2-1-5-11-6-8/h1-2,5-6H,3,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0532 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -0.53216	SlogP: 0.877884	Reactive groups: 0

Topological Properties
Globularity: 0.089877	Sterimol/B1: 2.40176	Sterimol/B2: 2.98166	Sterimol/B3: 3.41552
Sterimol/B4: 4.76944	Sterimol/L: 14.0282

Surface and Volume Properties
Accessible surface: 387.935	Positive charged surface: 260.85	Negative charged surface: 127.086	Volume: 171.625
Hydrophobic surface: 237.982	Hydrophilic surface: 149.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.