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MMsINC code: MMs02850559

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

[nH]1cc(c2cc(ccc12)C#N)CN(C)C

InChI:

InChI=1/C12H13N3/c1-15(2)8-10-7-14-12-4-3-9(6-13)5-11(10)12/h3-5,7,14H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4964 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.89716	SlogP: 2.36758	Reactive groups: 0

Topological Properties
Globularity: 0.0696952	Sterimol/B1: 3.06543	Sterimol/B2: 3.19617	Sterimol/B3: 5.1245
Sterimol/B4: 5.33315	Sterimol/L: 11.8

Surface and Volume Properties
Accessible surface: 415.51	Positive charged surface: 283.527	Negative charged surface: 128.657	Volume: 206.5
Hydrophobic surface: 279.26	Hydrophilic surface: 136.25

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

MMs02850560
PUBCHEM-ZINC02013427