MMsINC Database Search


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MMsINC code: MMs03479538

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1CCCC1COc1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C10H13N5O2/c11-10-14-8-7(12-5-13-8)9(15-10)17-4-6-2-1-3-16-6/h5-6H,1-4H2,(H3,11,12,13,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7036 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -2.85122	SlogP: 0.4929	Reactive groups: 0

Topological Properties
Globularity: 0.0347396	Sterimol/B1: 2.48946	Sterimol/B2: 2.96705	Sterimol/B3: 3.27245
Sterimol/B4: 7.61873	Sterimol/L: 13.8216

Surface and Volume Properties
Accessible surface: 454.406	Positive charged surface: 375.378	Negative charged surface: 79.0286	Volume: 211.5
Hydrophobic surface: 271.819	Hydrophilic surface: 182.587

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.