MMsINC Database Search


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MMsINC code: MMs03908314

Type: Neutral
Formula: C₁₁H₁₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CCCC#N)C

InChI:

InChI=1/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)6-4-3-5-12/h7H,3-4,6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.99752 kcal/mol

Physical Properties
Molecular Weight: 248.266 g/mol	logS: -1.125	SlogP: 0.514184	Reactive groups: 0

Topological Properties
Globularity: 0.0743178	Sterimol/B1: 3.10623	Sterimol/B2: 3.54666	Sterimol/B3: 3.62806
Sterimol/B4: 6.57261	Sterimol/L: 13.6123

Surface and Volume Properties
Accessible surface: 462.29	Positive charged surface: 369.678	Negative charged surface: 92.6119	Volume: 229.625
Hydrophobic surface: 253.034	Hydrophilic surface: 209.256

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