MMsINC Database Search


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MMsINC code: MMs00851589

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C19H17N5/c1-2-14-8-10-15(11-9-14)23-18-17-12-22-24(19(17)21-13-20-18)16-6-4-3-5-7-16/h3-13H,2H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1454 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.97355	SlogP: 4.12147	Reactive groups: 0

Topological Properties
Globularity: 0.0166528	Sterimol/B1: 2.28364	Sterimol/B2: 3.65752	Sterimol/B3: 3.69825
Sterimol/B4: 5.00563	Sterimol/L: 19.5119

Surface and Volume Properties
Accessible surface: 583.361	Positive charged surface: 371.216	Negative charged surface: 207.558	Volume: 311.5
Hydrophobic surface: 488.937	Hydrophilic surface: 94.424

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.