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MMsINC code: MMs02368170

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1ccc(cc1NC(C#N)c1ccccc1)C

InChI:

InChI=1/C14H13N3/c1-11-7-8-16-14(9-11)17-13(10-15)12-5-3-2-4-6-12/h2-9,13H,1H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6349 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.85365	SlogP: 3.1623	Reactive groups: 0

Topological Properties
Globularity: 0.0647139	Sterimol/B1: 2.17456	Sterimol/B2: 2.78581	Sterimol/B3: 5.15336
Sterimol/B4: 6.07099	Sterimol/L: 14.0712

Surface and Volume Properties
Accessible surface: 467.166	Positive charged surface: 262.109	Negative charged surface: 205.057	Volume: 231.75
Hydrophobic surface: 368.691	Hydrophilic surface: 98.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02368171
NCID-ZINC01762705