MMsINC Database Search


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MMsINC code: MMs02297738

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C1NN=C(c2[nH]c-3c(c12)CCc1c-3cccc1)C

InChI:

InChI=1/C15H13N3O/c1-8-13-12(15(19)18-17-8)11-7-6-9-4-2-3-5-10(9)14(11)16-13/h2-5,16H,6-7H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7797 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.72248	SlogP: 2.24764	Reactive groups: 0

Topological Properties
Globularity: 0.023358	Sterimol/B1: 2.30243	Sterimol/B2: 2.81721	Sterimol/B3: 3.03391
Sterimol/B4: 7.14181	Sterimol/L: 13.1558

Surface and Volume Properties
Accessible surface: 450.439	Positive charged surface: 271.965	Negative charged surface: 178.474	Volume: 238.375
Hydrophobic surface: 321.549	Hydrophilic surface: 128.89

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.