MMsINC Database Search


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MMsINC code: MMs00095015

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C(C(Nc1ncccn1)NC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N4O2/c24-16(14-8-3-1-4-9-14)17(23-19-20-12-7-13-21-19)22-18(25)15-10-5-2-6-11-15/h1-13,17H,(H,22,25)(H,20,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9674 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.60639	SlogP: 2.5275	Reactive groups: 0

Topological Properties
Globularity: 0.0667809	Sterimol/B1: 3.0217	Sterimol/B2: 3.61893	Sterimol/B3: 3.92903
Sterimol/B4: 8.62555	Sterimol/L: 16.546

Surface and Volume Properties
Accessible surface: 591.386	Positive charged surface: 349.364	Negative charged surface: 242.022	Volume: 317.75
Hydrophobic surface: 493.381	Hydrophilic surface: 98.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.