MMsINC Database Search


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MMsINC code: MMs03093587

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O(CCn1c2ncnc(N)c2nc1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H17N5O2/c1-2-21-11-3-5-12(6-4-11)22-8-7-20-10-19-13-14(16)17-9-18-15(13)20/h3-6,9-10H,2,7-8H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6631 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -3.6204	SlogP: 2.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0571271	Sterimol/B1: 2.52691	Sterimol/B2: 3.8497	Sterimol/B3: 4.87616
Sterimol/B4: 6.65404	Sterimol/L: 17.5821

Surface and Volume Properties
Accessible surface: 565.901	Positive charged surface: 418.491	Negative charged surface: 147.41	Volume: 283.5
Hydrophobic surface: 375.377	Hydrophilic surface: 190.524

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

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.