MMsINC Database Search


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MMsINC code: MMs00266204

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(Cc1cccnc1)C(=O)C)cccc2

InChI:

InChI=1/C18H17N3O2/c1-13(22)21(11-14-5-4-8-19-10-14)12-16-9-15-6-2-3-7-17(15)20-18(16)23/h2-10H,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7509 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -2.80848	SlogP: 2.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0736901	Sterimol/B1: 2.22076	Sterimol/B2: 2.2507	Sterimol/B3: 4.69754
Sterimol/B4: 7.38014	Sterimol/L: 16.1754

Surface and Volume Properties
Accessible surface: 527.664	Positive charged surface: 336.641	Negative charged surface: 191.024	Volume: 298.125
Hydrophobic surface: 412.555	Hydrophilic surface: 115.109

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.