MMsINC Database Search


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MMsINC code: MMs00851161

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(ccc1)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9834 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.93225	SlogP: 4.17594	Reactive groups: 0

Topological Properties
Globularity: 0.0310303	Sterimol/B1: 2.45637	Sterimol/B2: 3.43184	Sterimol/B3: 4.20231
Sterimol/B4: 5.49149	Sterimol/L: 18.9918

Surface and Volume Properties
Accessible surface: 581.391	Positive charged surface: 370.461	Negative charged surface: 205.067	Volume: 310.5
Hydrophobic surface: 507.083	Hydrophilic surface: 74.308

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.