MMsINC Database Search


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MMsINC code: MMs01659251

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NN=C(CC1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C13H15N3O2/c1-2-9-5-3-4-6-10(9)14-13(18)11-7-8-12(17)16-15-11/h3-6H,2,7-8H2,1H3,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9816 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.88595	SlogP: 1.45347	Reactive groups: 0

Topological Properties
Globularity: 0.0400623	Sterimol/B1: 2.20118	Sterimol/B2: 2.52503	Sterimol/B3: 3.68087
Sterimol/B4: 7.45842	Sterimol/L: 14.1563

Surface and Volume Properties
Accessible surface: 464.053	Positive charged surface: 286.755	Negative charged surface: 177.298	Volume: 235.5
Hydrophobic surface: 312.163	Hydrophilic surface: 151.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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.