MMsINC Database Search


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MMsINC code: MMs01074220

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

OC(=O)c1cc(N)c(NC(=O)c2ccc(N)cc2)cc1

InChI:

InChI=1/C14H13N3O3/c15-10-4-1-8(2-5-10)13(18)17-12-6-3-9(14(19)20)7-11(12)16/h1-7H,15-16H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6464 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.76603	SlogP: 1.8015	Reactive groups: 0

Topological Properties
Globularity: 0.0103083	Sterimol/B1: 2.097	Sterimol/B2: 2.4394	Sterimol/B3: 2.95999
Sterimol/B4: 6.07284	Sterimol/L: 16.7608

Surface and Volume Properties
Accessible surface: 488.176	Positive charged surface: 291.895	Negative charged surface: 196.28	Volume: 248.125
Hydrophobic surface: 243.83	Hydrophilic surface: 244.346

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01074221
CHEMSTAR-ZINC00262120