MMsINC Database Search


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MMsINC code: MMs02090334

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)Nc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N4O3/c23-17(16-6-3-11-25-16)21-7-9-22(10-8-21)18(24)20-15-12-19-14-5-2-1-4-13(14)15/h1-6,11-12,19H,7-10H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0518 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -3.34699	SlogP: 2.7508	Reactive groups: 0

Topological Properties
Globularity: 0.0156909	Sterimol/B1: 2.64417	Sterimol/B2: 2.89243	Sterimol/B3: 3.11629
Sterimol/B4: 7.43167	Sterimol/L: 17.7046

Surface and Volume Properties
Accessible surface: 588.817	Positive charged surface: 361.004	Negative charged surface: 221.813	Volume: 313
Hydrophobic surface: 471.354	Hydrophilic surface: 117.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.