MMsINC Database Search


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MMsINC code: MMs02452893

Type: Neutral
Formula: C₁₁H₁₄N₃O+

SMILES:

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

InChI:

InChI=1/C11H13N3O/c1-3-4-7-12-13-11(15)10-6-5-8-14(2)9-10/h3-9H,1-2H3/p+1/b4-3-,12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7449 kcal/mol

Physical Properties
Molecular Weight: 204.253 g/mol	logS: -1.20836	SlogP: 1.162	Reactive groups: 0

Topological Properties
Globularity: 0.00713403	Sterimol/B1: 2.37522	Sterimol/B2: 2.51068	Sterimol/B3: 4.17856
Sterimol/B4: 4.41567	Sterimol/L: 15.5997

Surface and Volume Properties
Accessible surface: 442.654	Positive charged surface: 305.419	Negative charged surface: 137.235	Volume: 209.875
Hydrophobic surface: 284.859	Hydrophilic surface: 157.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.