MMsINC Database Search


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MMsINC code: MMs00044012

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(NN)c1ccc(cc1)CC

InChI:

InChI=1/C9H12N2O/c1-2-7-3-5-8(6-4-7)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7821 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -2.60607	SlogP: 0.85247	Reactive groups: 0

Topological Properties
Globularity: 0.0400714	Sterimol/B1: 2.08576	Sterimol/B2: 3.20848	Sterimol/B3: 3.44908
Sterimol/B4: 4.31778	Sterimol/L: 13.0694

Surface and Volume Properties
Accessible surface: 378.708	Positive charged surface: 232.486	Negative charged surface: 146.221	Volume: 166.625
Hydrophobic surface: 225.453	Hydrophilic surface: 153.255

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.