MMsINC Database Search


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MMsINC code: MMs02306375

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O(\N=C\c1ncccc1)CCC

InChI:

InChI=1/C9H12N2O/c1-2-7-12-11-8-9-5-3-4-6-10-9/h3-6,8H,2,7H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4074 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.0423	SlogP: 1.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0139473	Sterimol/B1: 2.37454	Sterimol/B2: 2.37629	Sterimol/B3: 3.64921
Sterimol/B4: 4.19512	Sterimol/L: 14.5981

Surface and Volume Properties
Accessible surface: 406.821	Positive charged surface: 294.559	Negative charged surface: 112.262	Volume: 175.25
Hydrophobic surface: 325.666	Hydrophilic surface: 81.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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.