MMsINC Database Search


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MMsINC code: MMs00953133

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O(C)c1cc2c(nc3[nH]nc(N)c3c2)cc1

InChI:

InChI=1/C11H10N4O/c1-16-7-2-3-9-6(4-7)5-8-10(12)14-15-11(8)13-9/h2-5H,1H3,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0224 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -3.57572	SlogP: 1.7019	Reactive groups: 0

Topological Properties
Globularity: 0.00559975	Sterimol/B1: 2.37478	Sterimol/B2: 2.37532	Sterimol/B3: 3.11854
Sterimol/B4: 4.80409	Sterimol/L: 13.8052

Surface and Volume Properties
Accessible surface: 407.002	Positive charged surface: 273.555	Negative charged surface: 121.504	Volume: 196.875
Hydrophobic surface: 241.955	Hydrophilic surface: 165.047

Pharmacophoric Properties
Hydrogen bond donors: 4	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.