MMsINC Database Search


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MMsINC code: MMs02858743

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0044 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.01459	SlogP: 2.29995	Reactive groups: 0

Topological Properties
Globularity: 0.049398	Sterimol/B1: 2.57272	Sterimol/B2: 3.82351	Sterimol/B3: 4.59742
Sterimol/B4: 4.90985	Sterimol/L: 11.8086

Surface and Volume Properties
Accessible surface: 425.686	Positive charged surface: 293.946	Negative charged surface: 127.527	Volume: 208
Hydrophobic surface: 290.733	Hydrophilic surface: 134.953

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