MMsINC Database Search


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MMsINC code: MMs03454246

Type: Neutral
Formula: C₁₀H₁₄N₆O

SMILES:

OCC1NCC(n2c3ncnc(N)c3nc2)C1

InChI:

InChI=1/C10H14N6O/c11-9-8-10(14-4-13-9)16(5-15-8)7-1-6(3-17)12-2-7/h4-7,12,17H,1-3H2,(H2,11,13,14)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3152 kcal/mol

Physical Properties
Molecular Weight: 234.263 g/mol	logS: -1.3131	SlogP: -0.6007	Reactive groups: 0

Topological Properties
Globularity: 0.0844921	Sterimol/B1: 2.41191	Sterimol/B2: 2.71529	Sterimol/B3: 4.27896
Sterimol/B4: 5.56287	Sterimol/L: 13.7325

Surface and Volume Properties
Accessible surface: 434.424	Positive charged surface: 348.431	Negative charged surface: 85.9931	Volume: 213.875
Hydrophobic surface: 205.415	Hydrophilic surface: 229.009

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.