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MMsINC code: MMs00482639

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1NCC(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6809 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.20379	SlogP: 0.32497	Reactive groups: 0

Topological Properties
Globularity: 0.0623095	Sterimol/B1: 2.54432	Sterimol/B2: 2.60869	Sterimol/B3: 3.28611
Sterimol/B4: 6.93538	Sterimol/L: 12.4465

Surface and Volume Properties
Accessible surface: 430.683	Positive charged surface: 262.425	Negative charged surface: 165.462	Volume: 224.625
Hydrophobic surface: 251.328	Hydrophilic surface: 179.355

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.