MMsINC Database Search


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MMsINC code: MMs00519237

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(C)C)C

InChI:

InChI=1/C13H15N3O2/c1-8(2)14-12(17)11-9-6-4-5-7-10(9)13(18)16(3)15-11/h4-8H,1-3H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8648 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.91245	SlogP: 1.0009	Reactive groups: 0

Topological Properties
Globularity: 0.0490741	Sterimol/B1: 2.12284	Sterimol/B2: 4.35871	Sterimol/B3: 4.47524
Sterimol/B4: 6.4416	Sterimol/L: 13.3214

Surface and Volume Properties
Accessible surface: 476.376	Positive charged surface: 321.969	Negative charged surface: 154.406	Volume: 234.75
Hydrophobic surface: 350.229	Hydrophilic surface: 126.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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.