MMsINC Database Search


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MMsINC code: MMs00006658

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3433 kcal/mol

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

Topological Properties
Globularity: 0.153199	Sterimol/B1: 2.07459	Sterimol/B2: 2.81333	Sterimol/B3: 4.19046
Sterimol/B4: 7.97826	Sterimol/L: 12.7199

Surface and Volume Properties
Accessible surface: 452.616	Positive charged surface: 273.931	Negative charged surface: 176.134	Volume: 237.125
Hydrophobic surface: 275.94	Hydrophilic surface: 176.676

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.