MMsINC Database Search


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MMsINC code: MMs03263463

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1ccc(cc1)C)c1ccc(N)cc1C

InChI:

InChI=1/C14H15N3/c1-10-3-6-13(7-4-10)16-17-14-8-5-12(15)9-11(14)2/h3-9H,15H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5769 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.63295	SlogP: 4.30104	Reactive groups: 0

Topological Properties
Globularity: 0.00628671	Sterimol/B1: 2.10284	Sterimol/B2: 2.51233	Sterimol/B3: 4.3237
Sterimol/B4: 4.34792	Sterimol/L: 15.7735

Surface and Volume Properties
Accessible surface: 480.953	Positive charged surface: 286.673	Negative charged surface: 194.28	Volume: 234.375
Hydrophobic surface: 418.718	Hydrophilic surface: 62.235

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.