MMsINC Database Search


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MMsINC code: MMs00264949

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(NCCc1nc2cc(NC(=O)C)ccc2n1C)c1ccccc1

InChI:

InChI=1/C19H20N4O2/c1-13(24)21-15-8-9-17-16(12-15)22-18(23(17)2)10-11-20-19(25)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,25)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9325 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.71536	SlogP: 2.86337	Reactive groups: 0

Topological Properties
Globularity: 0.0352061	Sterimol/B1: 2.38974	Sterimol/B2: 3.53272	Sterimol/B3: 3.7874
Sterimol/B4: 7.58154	Sterimol/L: 20.6303

Surface and Volume Properties
Accessible surface: 623.072	Positive charged surface: 392.522	Negative charged surface: 230.551	Volume: 328.625
Hydrophobic surface: 505.894	Hydrophilic surface: 117.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.