MMsINC Database Search


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MMsINC code: MMs03469478

Type: Ionized
Formula: C₁₃H₁₃N₆O+

SMILES:

O=C1NC=CC(=C1)c1[nH]nc(n1)-c1cc(ncc1)C[NH3+]

InChI:

InChI=1/C13H12N6O/c14-7-10-5-8(1-3-15-10)12-17-13(19-18-12)9-2-4-16-11(20)6-9/h1-6H,7,14H2,(H,16,20)(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2624 kcal/mol

Physical Properties
Molecular Weight: 269.288 g/mol	logS: -2.11912	SlogP: -0.0981	Reactive groups: 0

Topological Properties
Globularity: 0.0107778	Sterimol/B1: 2.4042	Sterimol/B2: 2.87018	Sterimol/B3: 3.41654
Sterimol/B4: 4.98953	Sterimol/L: 16.917

Surface and Volume Properties
Accessible surface: 496.34	Positive charged surface: 344.495	Negative charged surface: 151.845	Volume: 250.25
Hydrophobic surface: 272.659	Hydrophilic surface: 223.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs03469477
PUBCHEM-ZINC05973932