MMsINC Database Search


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MMsINC code: MMs00293631

Type: Neutral
Formula: C₁₁H₁₂N₄O₂

SMILES:

o1c2c(nc1N\C(=N/C(=O)C)\N)cc(cc2)C

InChI:

InChI=1/C11H12N4O2/c1-6-3-4-9-8(5-6)14-11(17-9)15-10(12)13-7(2)16/h3-5H,1-2H3,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.67627 kcal/mol

Physical Properties
Molecular Weight: 232.243 g/mol	logS: -3.72929	SlogP: 1.40932	Reactive groups: 0

Topological Properties
Globularity: 0.010287	Sterimol/B1: 2.52401	Sterimol/B2: 2.58408	Sterimol/B3: 4.24332
Sterimol/B4: 4.27322	Sterimol/L: 13.9582

Surface and Volume Properties
Accessible surface: 451.418	Positive charged surface: 293.588	Negative charged surface: 157.83	Volume: 214.875
Hydrophobic surface: 280.1	Hydrophilic surface: 171.318

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.