MMsINC Database Search


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MMsINC code: MMs03168864

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1cc(ccc1)C)c1ccc(N)cc1C

InChI:

InChI=1/C14H15N3/c1-10-4-3-5-13(8-10)16-17-14-7-6-12(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)=62.4591 kcal/mol

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

Topological Properties
Globularity: 0.00670915	Sterimol/B1: 2.51081	Sterimol/B2: 2.51275	Sterimol/B3: 2.86041
Sterimol/B4: 5.90364	Sterimol/L: 15.3707

Surface and Volume Properties
Accessible surface: 478.743	Positive charged surface: 288.117	Negative charged surface: 190.627	Volume: 234.625
Hydrophobic surface: 417.726	Hydrophilic surface: 61.017

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.