MMsINC Database Search


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MMsINC code: MMs00106868

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O=C(Nc1cccnc1)Nc1ncccc1

InChI:

InChI=1/C11H10N4O/c16-11(14-9-4-3-6-12-8-9)15-10-5-1-2-7-13-10/h1-8H,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8761 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -1.04703	SlogP: 2.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0111977	Sterimol/B1: 2.50246	Sterimol/B2: 2.57718	Sterimol/B3: 3.40621
Sterimol/B4: 4.501	Sterimol/L: 14.481

Surface and Volume Properties
Accessible surface: 422.516	Positive charged surface: 298.141	Negative charged surface: 124.375	Volume: 200.125
Hydrophobic surface: 332.058	Hydrophilic surface: 90.458

Pharmacophoric Properties
Hydrogen bond donors: 2	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.