MMsINC Database Search


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MMsINC code: MMs00798139

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2occc2)cc1

InChI:

InChI=1/C18H13N3O3/c1-11-10-12(18-21-16-14(24-18)4-2-8-19-16)6-7-13(11)20-17(22)15-5-3-9-23-15/h2-10H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1489 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -7.03406	SlogP: 4.04352	Reactive groups: 0

Topological Properties
Globularity: 0.00549305	Sterimol/B1: 2.14332	Sterimol/B2: 2.35061	Sterimol/B3: 2.62201
Sterimol/B4: 6.94035	Sterimol/L: 19.2525

Surface and Volume Properties
Accessible surface: 564.352	Positive charged surface: 322.365	Negative charged surface: 241.986	Volume: 291.125
Hydrophobic surface: 461.255	Hydrophilic surface: 103.097

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.