MMsINC Database Search


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MMsINC code: MMs03451770

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

OCc1ccccc1-n1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H11N5O/c13-11-10-12(15-6-14-11)17(7-16-10)9-4-2-1-3-8(9)5-18/h1-4,6-7,18H,5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0153 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -2.99297	SlogP: 1.1564	Reactive groups: 0

Topological Properties
Globularity: 0.128344	Sterimol/B1: 3.52995	Sterimol/B2: 3.75848	Sterimol/B3: 3.87877
Sterimol/B4: 5.35398	Sterimol/L: 13.3875

Surface and Volume Properties
Accessible surface: 444.259	Positive charged surface: 306.134	Negative charged surface: 138.125	Volume: 220.75
Hydrophobic surface: 235.862	Hydrophilic surface: 208.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.