MMsINC Database Search


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MMsINC code: MMs01534875

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1n(c(cc1C)C)-c1ccc(cc1)CC#N

InChI:

InChI=1/C13H13N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1153 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.57797	SlogP: 2.55519	Reactive groups: 0

Topological Properties
Globularity: 0.0570207	Sterimol/B1: 2.32515	Sterimol/B2: 3.26265	Sterimol/B3: 3.37683
Sterimol/B4: 6.11029	Sterimol/L: 14.12

Surface and Volume Properties
Accessible surface: 451.171	Positive charged surface: 262.498	Negative charged surface: 188.672	Volume: 219.75
Hydrophobic surface: 354.793	Hydrophilic surface: 96.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.