MMsINC Database Search


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MMsINC code: MMs03470812

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O1CC(n2c3nccc(N)c3nc2)CC1CO

InChI:

InChI=1/C11H14N4O2/c12-9-1-2-13-11-10(9)14-6-15(11)7-3-8(4-16)17-5-7/h1-2,6-8,16H,3-5H2,(H2,12,13)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4878 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.6891	SlogP: 0.4313	Reactive groups: 0

Topological Properties
Globularity: 0.0712339	Sterimol/B1: 2.80116	Sterimol/B2: 3.56095	Sterimol/B3: 4.13362
Sterimol/B4: 4.51836	Sterimol/L: 13.869

Surface and Volume Properties
Accessible surface: 439.492	Positive charged surface: 349.5	Negative charged surface: 89.9921	Volume: 217.125
Hydrophobic surface: 281.334	Hydrophilic surface: 158.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.