MMsINC Database Search


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MMsINC code: MMs00604876

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C(N)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6277 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.1683	SlogP: 0.70037	Reactive groups: 0

Topological Properties
Globularity: 0.170414	Sterimol/B1: 2.19931	Sterimol/B2: 2.82305	Sterimol/B3: 4.77657
Sterimol/B4: 7.60059	Sterimol/L: 12.2623

Surface and Volume Properties
Accessible surface: 462.837	Positive charged surface: 274.222	Negative charged surface: 184.528	Volume: 238.125
Hydrophobic surface: 289.529	Hydrophilic surface: 173.308

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.