MMsINC Database Search


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MMsINC code: MMs02818478

Type: Neutral
Formula: C₇H₇N₃

SMILES:

n1c(cccc1NC#N)C

InChI:

InChI=1/C7H7N3/c1-6-3-2-4-7(10-6)9-5-8/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.6307 kcal/mol

Physical Properties
Molecular Weight: 133.154 g/mol	logS: -0.98118	SlogP: 1.283	Reactive groups: 0

Topological Properties
Globularity: 0.0180356	Sterimol/B1: 2.09834	Sterimol/B2: 2.51213	Sterimol/B3: 2.63033
Sterimol/B4: 5.21097	Sterimol/L: 11.2025

Surface and Volume Properties
Accessible surface: 322.297	Positive charged surface: 187.152	Negative charged surface: 135.146	Volume: 133.75
Hydrophobic surface: 194.081	Hydrophilic surface: 128.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.