MMsINC Database Search


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MMsINC code: MMs03000198

Type: Neutral
Formula: C₁₁H₁₃N₄O+

SMILES:

O\C(=N\[n+]1cn(nc1)Cc1ccccc1)\C

InChI:

InChI=1/C11H12N4O/c1-10(16)13-15-8-12-14(9-15)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.226 kcal/mol

Physical Properties
Molecular Weight: 217.252 g/mol	logS: -1.7248	SlogP: 1.2248	Reactive groups: 0

Topological Properties
Globularity: 0.108623	Sterimol/B1: 3.09843	Sterimol/B2: 3.50612	Sterimol/B3: 3.77805
Sterimol/B4: 4.77811	Sterimol/L: 13.8463

Surface and Volume Properties
Accessible surface: 451.857	Positive charged surface: 293.513	Negative charged surface: 158.344	Volume: 214.25
Hydrophobic surface: 336.951	Hydrophilic surface: 114.906

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