MMsINC Database Search


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MMsINC code: MMs02314768

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1c(nc2n(ncc2c1NCc1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C19H17N5/c1-14-22-18(20-12-15-8-4-2-5-9-15)17-13-21-24(19(17)23-14)16-10-6-3-7-11-16/h2-11,13H,12H2,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7617 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.92074	SlogP: 4.00242	Reactive groups: 0

Topological Properties
Globularity: 0.0419931	Sterimol/B1: 2.0355	Sterimol/B2: 3.17845	Sterimol/B3: 4.17105
Sterimol/B4: 7.93458	Sterimol/L: 18.4994

Surface and Volume Properties
Accessible surface: 590.191	Positive charged surface: 363.333	Negative charged surface: 222.096	Volume: 313.75
Hydrophobic surface: 536.509	Hydrophilic surface: 53.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.