MMsINC Database Search


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MMsINC code: MMs02816788

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

OC1CCCCC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O/c12-10-9-11(14-5-13-10)16(6-15-9)7-3-1-2-4-8(7)17/h5-8,17H,1-4H2,(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)=35.8197 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -2.15147	SlogP: 0.98	Reactive groups: 0

Topological Properties
Globularity: 0.145052	Sterimol/B1: 2.54428	Sterimol/B2: 3.68084	Sterimol/B3: 4.53244
Sterimol/B4: 6.04824	Sterimol/L: 13.574

Surface and Volume Properties
Accessible surface: 431.095	Positive charged surface: 339.762	Negative charged surface: 91.3329	Volume: 220.75
Hydrophobic surface: 232.898	Hydrophilic surface: 198.197

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.