MMsINC Database Search


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MMsINC code: MMs02320766

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O=C(NN)\C=C\c1ccccc1

InChI:

InChI=1/C9H10N2O/c10-11-9(12)7-6-8-4-2-1-3-5-8/h1-7H,10H2,(H,11,12)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2965 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -2.12275	SlogP: 0.6897	Reactive groups: 0

Topological Properties
Globularity: 0.00227632	Sterimol/B1: 2.097	Sterimol/B2: 2.19444	Sterimol/B3: 3.45798
Sterimol/B4: 4.35616	Sterimol/L: 13.2439

Surface and Volume Properties
Accessible surface: 376.047	Positive charged surface: 206.337	Negative charged surface: 169.711	Volume: 165.75
Hydrophobic surface: 239.413	Hydrophilic surface: 136.634

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.