MMsINC Database Search


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MMsINC code: MMs03077532

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

OC1C(n2c3c(nc2)c(ncc3)N)CCC1O

InChI:

InChI=1/C11H14N4O2/c12-11-9-6(3-4-13-11)15(5-14-9)7-1-2-8(16)10(7)17/h3-5,7-8,10,16-17H,1-2H2,(H2,12,13)/t7-,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.422 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -0.61989	SlogP: 0.1657	Reactive groups: 0

Topological Properties
Globularity: 0.114783	Sterimol/B1: 2.82765	Sterimol/B2: 3.60505	Sterimol/B3: 4.23662
Sterimol/B4: 5.59222	Sterimol/L: 13.5352

Surface and Volume Properties
Accessible surface: 429.691	Positive charged surface: 328.012	Negative charged surface: 101.679	Volume: 215.875
Hydrophobic surface: 232.066	Hydrophilic surface: 197.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.