MMsINC Database Search


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MMsINC code: MMs03427342

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O(CCC)c1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C11H14N4O/c1-2-6-16-8-5-3-4-7-9(8)10(12)15-11(13)14-7/h3-5H,2,6H2,1H3,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.98155 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -3.06854	SlogP: 1.583	Reactive groups: 0

Topological Properties
Globularity: 0.0160463	Sterimol/B1: 2.38097	Sterimol/B2: 2.38846	Sterimol/B3: 4.11188
Sterimol/B4: 5.69728	Sterimol/L: 14.2372

Surface and Volume Properties
Accessible surface: 436.389	Positive charged surface: 311.233	Negative charged surface: 119.896	Volume: 211.125
Hydrophobic surface: 241.733	Hydrophilic surface: 194.656

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.