MMsINC Database Search


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MMsINC code: MMs02845244

Type: Tautomer
Formula: C₉H₁₀N₂O

SMILES:

[O-]C1[NH+]=C[NH+](c2ccccc2)[CH-]1

InChI:

InChI=1/C9H9N2O/c12-9-6-11(7-10-9)8-4-2-1-3-5-8/h1-7,9,11H/q-1/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1342 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.30334	SlogP: -1.75611	Reactive groups: 0

Topological Properties
Globularity: 0.098651	Sterimol/B1: 2.54777	Sterimol/B2: 3.27799	Sterimol/B3: 3.55366
Sterimol/B4: 4.00446	Sterimol/L: 11.6349

Surface and Volume Properties
Accessible surface: 345.194	Positive charged surface: 202.449	Negative charged surface: 142.744	Volume: 156.5
Hydrophobic surface: 231.217	Hydrophilic surface: 113.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs02845242
PUBCHEM-ZINC02004524