MMsINC Database Search


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MMsINC code: MMs03470883

Type: Neutral
Formula: C₁₁H₁₆N₆O

SMILES:

OCC1CCCC1n1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C11H16N6O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-3-1-2-6(7)4-18/h5-7,18H,1-4H2,(H4,12,13,15,16)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9231 kcal/mol

Physical Properties
Molecular Weight: 248.29 g/mol	logS: -2.34865	SlogP: 0.4197	Reactive groups: 0

Topological Properties
Globularity: 0.161745	Sterimol/B1: 2.68359	Sterimol/B2: 2.72774	Sterimol/B3: 4.95135
Sterimol/B4: 5.76487	Sterimol/L: 12.2593

Surface and Volume Properties
Accessible surface: 456.756	Positive charged surface: 356.01	Negative charged surface: 100.746	Volume: 228
Hydrophobic surface: 203.086	Hydrophilic surface: 253.67

Pharmacophoric Properties
Hydrogen bond donors: 3	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.