MMsINC Database Search


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MMsINC code: MMs02814357

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(nc1CNc1ccccc1)cccc2

InChI:

InChI=1/C14H13N3/c1-2-6-11(7-3-1)15-10-14-16-12-8-4-5-9-13(12)17-14/h1-9,15H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2717 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.20076	SlogP: 3.4414	Reactive groups: 0

Topological Properties
Globularity: 0.0597362	Sterimol/B1: 3.37998	Sterimol/B2: 3.46806	Sterimol/B3: 3.49666
Sterimol/B4: 3.66996	Sterimol/L: 15.7925

Surface and Volume Properties
Accessible surface: 463.098	Positive charged surface: 271.19	Negative charged surface: 191.908	Volume: 224.875
Hydrophobic surface: 395.889	Hydrophilic surface: 67.209

Pharmacophoric Properties
Hydrogen bond donors: 3	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.