MMsINC Database Search


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MMsINC code: MMs00365675

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

OC(=O)C1NC(c2nc[nH]c2C1)c1ccccc1

InChI:

InChI=1/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8778 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -1.98305	SlogP: 1.19347	Reactive groups: 0

Topological Properties
Globularity: 0.147513	Sterimol/B1: 3.40506	Sterimol/B2: 3.80998	Sterimol/B3: 4.23909
Sterimol/B4: 6.64347	Sterimol/L: 12.7275

Surface and Volume Properties
Accessible surface: 452.489	Positive charged surface: 303.134	Negative charged surface: 149.355	Volume: 225
Hydrophobic surface: 303.761	Hydrophilic surface: 148.728

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.