MMsINC Database Search


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MMsINC code: MMs01778899

Type: Neutral
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=C(NCCC)c1ccc([n+](c1)C)\C=N\O

InChI:

InChI=1/C11H15N3O2/c1-3-6-12-11(15)9-4-5-10(7-13-16)14(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,12,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1429 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -0.64572	SlogP: 0.8182	Reactive groups: 0

Topological Properties
Globularity: 0.0130158	Sterimol/B1: 2.37514	Sterimol/B2: 2.51007	Sterimol/B3: 4.12869
Sterimol/B4: 4.79002	Sterimol/L: 15.8595

Surface and Volume Properties
Accessible surface: 463.151	Positive charged surface: 338.499	Negative charged surface: 124.653	Volume: 221.375
Hydrophobic surface: 264.208	Hydrophilic surface: 198.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.