MMsINC Database Search


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MMsINC code: MMs02453700

Type: Neutral
Formula: C₁₁H₁₆N₃O+

SMILES:

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

InChI:

InChI=1/C11H15N3O/c1-9(2)7-12-13-11(15)10-5-4-6-14(3)8-10/h4-9H,1-3H3/p+1/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6768 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -0.79263	SlogP: 1.2419	Reactive groups: 0

Topological Properties
Globularity: 0.0503471	Sterimol/B1: 2.28752	Sterimol/B2: 4.15661	Sterimol/B3: 4.53074
Sterimol/B4: 4.89902	Sterimol/L: 14.0412

Surface and Volume Properties
Accessible surface: 454.272	Positive charged surface: 334.223	Negative charged surface: 120.048	Volume: 213.875
Hydrophobic surface: 282.2	Hydrophilic surface: 172.072

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.