MMsINC Database Search


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MMsINC code: MMs02816382

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O=C1Nc2c(C=C1)c1nc(n(c1cc2)C)N

InChI:

InChI=1/C11H10N4O/c1-15-8-4-3-7-6(2-5-9(16)13-7)10(8)14-11(15)12/h2-5H,1H3,(H2,12,14)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8468 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -2.85152	SlogP: 1.48	Reactive groups: 0

Topological Properties
Globularity: 0.00728449	Sterimol/B1: 2.10314	Sterimol/B2: 2.51309	Sterimol/B3: 3.36771
Sterimol/B4: 5.29976	Sterimol/L: 12.6999

Surface and Volume Properties
Accessible surface: 400.531	Positive charged surface: 262.419	Negative charged surface: 138.112	Volume: 195.375
Hydrophobic surface: 231.369	Hydrophilic surface: 169.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.