MMsINC Database Search


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MMsINC code: MMs03440184

Type: Neutral
Formula: C₁₁H₁₂N₄O₂

SMILES:

Oc1[nH]c2c(cc(cc2)CC)c1N=NC(=O)N

InChI:

InChI=1/C11H12N4O2/c1-2-6-3-4-8-7(5-6)9(10(16)13-8)14-15-11(12)17/h3-5,13,16H,2H2,1H3,(H2,12,17)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7772 kcal/mol

Physical Properties
Molecular Weight: 232.243 g/mol	logS: -3.01669	SlogP: 2.59827	Reactive groups: 0

Topological Properties
Globularity: 0.0302481	Sterimol/B1: 2.04899	Sterimol/B2: 2.78186	Sterimol/B3: 3.43015
Sterimol/B4: 6.52417	Sterimol/L: 13.6815

Surface and Volume Properties
Accessible surface: 455.389	Positive charged surface: 275.571	Negative charged surface: 174.356	Volume: 212.75
Hydrophobic surface: 236.159	Hydrophilic surface: 219.23

Pharmacophoric Properties
Hydrogen bond donors: 3	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.