MMsINC Database Search


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MMsINC code: MMs01402044

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)NCCCC)cc2

InChI:

InChI=1/C13H15N3O3/c1-2-3-6-14-13(19)15-8-4-5-9-10(7-8)12(18)16-11(9)17/h4-5,7H,2-3,6H2,1H3,(H2,14,15,19)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3065 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -3.12823	SlogP: 1.4918	Reactive groups: 0

Topological Properties
Globularity: 0.0155028	Sterimol/B1: 2.62805	Sterimol/B2: 2.95761	Sterimol/B3: 4.56921
Sterimol/B4: 4.68414	Sterimol/L: 17.5189

Surface and Volume Properties
Accessible surface: 503.147	Positive charged surface: 331.561	Negative charged surface: 171.587	Volume: 240.5
Hydrophobic surface: 275.826	Hydrophilic surface: 227.321

Pharmacophoric Properties
Hydrogen bond donors: 3	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.