MMsINC Database Search


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MMsINC code: MMs02425500

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O=C1NNC(c2c1cccc2)C

InChI:

InChI=1/C9H10N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9103 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.67791	SlogP: 1.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0717063	Sterimol/B1: 2.33948	Sterimol/B2: 2.54724	Sterimol/B3: 3.08997
Sterimol/B4: 6.55553	Sterimol/L: 9.96911

Surface and Volume Properties
Accessible surface: 337.564	Positive charged surface: 204.322	Negative charged surface: 133.241	Volume: 157.25
Hydrophobic surface: 213.577	Hydrophilic surface: 123.987

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

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.