MMsINC Database Search


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MMsINC code: MMs02331142

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(cnc2c1NCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H17N5/c1-3-7-15(8-4-1)11-20-18-17-19(22-13-21-18)24(14-23-17)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3515 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.00947	SlogP: 4.0195	Reactive groups: 0

Topological Properties
Globularity: 0.0876292	Sterimol/B1: 3.05552	Sterimol/B2: 3.86162	Sterimol/B3: 4.2195
Sterimol/B4: 6.4278	Sterimol/L: 17.263

Surface and Volume Properties
Accessible surface: 588.816	Positive charged surface: 390.204	Negative charged surface: 198.612	Volume: 313.125
Hydrophobic surface: 484.313	Hydrophilic surface: 104.503

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.