MMsINC Database Search


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MMsINC code: MMs03469623

Type: Neutral
Formula: C₁₃H₁₄N₆O

SMILES:

OCc1cc(ccc1)Cn1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C13H14N6O/c14-11-10-12(18-13(15)17-11)19(7-16-10)5-8-2-1-3-9(4-8)6-20/h1-4,7,20H,5-6H2,(H4,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6872 kcal/mol

Physical Properties
Molecular Weight: 270.296 g/mol	logS: -3.25963	SlogP: 1.0641	Reactive groups: 0

Topological Properties
Globularity: 0.132208	Sterimol/B1: 2.65054	Sterimol/B2: 3.33978	Sterimol/B3: 4.66923
Sterimol/B4: 6.70474	Sterimol/L: 12.7175

Surface and Volume Properties
Accessible surface: 494.489	Positive charged surface: 362.274	Negative charged surface: 132.215	Volume: 248.25
Hydrophobic surface: 226.51	Hydrophilic surface: 267.979

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.