MMsINC Database Search


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MMsINC code: MMs00254491

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1c2cc(N)ccc2n(c1)-c1cc(ccc1)C

InChI:

InChI=1/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3528 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.71725	SlogP: 2.91612	Reactive groups: 0

Topological Properties
Globularity: 0.0570201	Sterimol/B1: 2.53872	Sterimol/B2: 3.5093	Sterimol/B3: 4.07968
Sterimol/B4: 4.97054	Sterimol/L: 14.3489

Surface and Volume Properties
Accessible surface: 447.371	Positive charged surface: 275.758	Negative charged surface: 171.613	Volume: 224.875
Hydrophobic surface: 357.551	Hydrophilic surface: 89.82

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.