MMsINC Database Search


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MMsINC code: MMs02291710

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C(Nc1cc2nc3c4c([nH]c3cc2cc1)cc(NC(=O)C)cc4)C

InChI:

InChI=1/C19H16N4O2/c1-10(24)20-13-4-3-12-7-18-19(23-16(12)8-13)15-6-5-14(21-11(2)25)9-17(15)22-18/h3-9,22H,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7597 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.4977	SlogP: 3.7861	Reactive groups: 0

Topological Properties
Globularity: 0.0088481	Sterimol/B1: 2.37667	Sterimol/B2: 2.84171	Sterimol/B3: 4.20364
Sterimol/B4: 4.72108	Sterimol/L: 20.3207

Surface and Volume Properties
Accessible surface: 580.375	Positive charged surface: 341.66	Negative charged surface: 228.035	Volume: 308.5
Hydrophobic surface: 430.081	Hydrophilic surface: 150.294

Pharmacophoric Properties
Hydrogen bond donors: 3	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.