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MMsINC code: MMs03809748

Type: Neutral
Formula: C₁₀H₁₄N₆O₂

SMILES:

O=C1NC(=Nc2n(cnc12)C1CC(NC1)CO)N

InChI:

InChI=1/C10H14N6O2/c11-10-14-8-7(9(18)15-10)13-4-16(8)6-1-5(3-17)12-2-6/h4-6,12,17H,1-3H2,(H3,11,14,15,18)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8364 kcal/mol

Physical Properties
Molecular Weight: 250.262 g/mol	logS: -1.01608	SlogP: -1.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0788458	Sterimol/B1: 3.05494	Sterimol/B2: 3.49696	Sterimol/B3: 3.69372
Sterimol/B4: 5.42632	Sterimol/L: 14.1456

Surface and Volume Properties
Accessible surface: 448.593	Positive charged surface: 330.453	Negative charged surface: 118.14	Volume: 219.875
Hydrophobic surface: 193.32	Hydrophilic surface: 255.273

Pharmacophoric Properties
Hydrogen bond donors: 4	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.