MMsINC Database Search


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MMsINC code: MMs02346884

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(N=NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H13N3/c1-3-7-12(8-4-1)11-14-16-15-13-9-5-2-6-10-13/h1-10H,11H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5796 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.91901	SlogP: 3.9323	Reactive groups: 0

Topological Properties
Globularity: 0.0704753	Sterimol/B1: 2.15073	Sterimol/B2: 3.35973	Sterimol/B3: 4.06621
Sterimol/B4: 4.90237	Sterimol/L: 15.0212

Surface and Volume Properties
Accessible surface: 467.682	Positive charged surface: 262.031	Negative charged surface: 205.651	Volume: 219.875
Hydrophobic surface: 421.714	Hydrophilic surface: 45.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.