MMsINC Database Search


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MMsINC code: MMs02150809

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

o1nc(cc1C)CNC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H13N3O4/c1-9-6-10(17-22-9)7-16-13(19)8-18-14(20)11-4-2-3-5-12(11)15(18)21/h2-6H,7-8H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8736 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -2.98786	SlogP: 1.16182	Reactive groups: 0

Topological Properties
Globularity: 0.0314686	Sterimol/B1: 3.07164	Sterimol/B2: 3.3692	Sterimol/B3: 3.53963
Sterimol/B4: 4.62969	Sterimol/L: 18.242

Surface and Volume Properties
Accessible surface: 542.583	Positive charged surface: 298.432	Negative charged surface: 244.151	Volume: 265.75
Hydrophobic surface: 380.939	Hydrophilic surface: 161.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.