MMsINC Database Search


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MMsINC code: MMs00428219

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(NC1CC1)c1nc(n(n1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C19H18N4O/c1-13-7-11-16(12-8-13)23-18(14-5-3-2-4-6-14)21-17(22-23)19(24)20-15-9-10-15/h2-8,11-12,15H,9-10H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.301 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -5.39116	SlogP: 3.13492	Reactive groups: 0

Topological Properties
Globularity: 0.0369921	Sterimol/B1: 2.66781	Sterimol/B2: 2.77425	Sterimol/B3: 3.26514
Sterimol/B4: 8.72674	Sterimol/L: 16.8085

Surface and Volume Properties
Accessible surface: 596.11	Positive charged surface: 352.443	Negative charged surface: 243.667	Volume: 316.5
Hydrophobic surface: 468.792	Hydrophilic surface: 127.318

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.