MMsINC Database Search


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MMsINC code: MMs02374794

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1NN=Cc2[nH]c(-c3ccccc3)c(c12)C

InChI:

InChI=1/C13H11N3O/c1-8-11-10(7-14-16-13(11)17)15-12(8)9-5-3-2-4-6-9/h2-7,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9382 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.04444	SlogP: 2.06742	Reactive groups: 0

Topological Properties
Globularity: 0.0439818	Sterimol/B1: 2.17701	Sterimol/B2: 2.56273	Sterimol/B3: 3.28501
Sterimol/B4: 6.52397	Sterimol/L: 13.5634

Surface and Volume Properties
Accessible surface: 421.393	Positive charged surface: 244.518	Negative charged surface: 176.875	Volume: 215.125
Hydrophobic surface: 264.727	Hydrophilic surface: 156.666

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.