MMsINC Database Search


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MMsINC code: MMs02256581

Type: Neutral
Formula: C₁₁H₈N₄O₂

SMILES:

O=C1NC(=O)Nc2nc3c(cccc3)c(N)c12

InChI:

InChI=1/C11H8N4O2/c12-8-5-3-1-2-4-6(5)13-9-7(8)10(16)15-11(17)14-9/h1-4H,(H4,12,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5346 kcal/mol

Physical Properties
Molecular Weight: 228.211 g/mol	logS: -2.55858	SlogP: 1.0923	Reactive groups: 0

Topological Properties
Globularity: 0.000187853	Sterimol/B1: 2.097	Sterimol/B2: 2.10371	Sterimol/B3: 4.11956
Sterimol/B4: 4.62684	Sterimol/L: 12.34

Surface and Volume Properties
Accessible surface: 387.682	Positive charged surface: 224.877	Negative charged surface: 158.617	Volume: 192.5
Hydrophobic surface: 162.126	Hydrophilic surface: 225.556

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