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MMsINC code: MMs02816252

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)C=C1

InChI:

InChI=1/C11H13N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4H2,(H2,12,13,14)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0278 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: -1.80846	SlogP: 0.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0739663	Sterimol/B1: 2.47685	Sterimol/B2: 2.96939	Sterimol/B3: 4.25389
Sterimol/B4: 5.54391	Sterimol/L: 14.4112

Surface and Volume Properties
Accessible surface: 440.675	Positive charged surface: 339.719	Negative charged surface: 100.957	Volume: 213.75
Hydrophobic surface: 205.349	Hydrophilic surface: 235.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.