MMsINC Database Search


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MMsINC code: MMs03076818

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O(CC1NCC1)c1cccnc1

InChI:

InChI=1/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2624 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.29467	SlogP: 0.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0404263	Sterimol/B1: 2.86594	Sterimol/B2: 2.87312	Sterimol/B3: 2.98608
Sterimol/B4: 4.06523	Sterimol/L: 12.7316

Surface and Volume Properties
Accessible surface: 380.389	Positive charged surface: 199.1	Negative charged surface: 71.0598	Volume: 168.5
Hydrophobic surface: 306.557	Hydrophilic surface: 73.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03076819
PUBCHEM-ZINC03805142