MMsINC Database Search


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MMsINC code: MMs02614415

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O(CCNc1nc(nc(c1)-c1cccnc1)C)C

InChI:

InChI=1/C13H16N4O/c1-10-16-12(11-4-3-5-14-9-11)8-13(17-10)15-6-7-18-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3683 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -1.66743	SlogP: 1.90532	Reactive groups: 0

Topological Properties
Globularity: 0.0237157	Sterimol/B1: 2.06139	Sterimol/B2: 2.8589	Sterimol/B3: 3.08464
Sterimol/B4: 8.80931	Sterimol/L: 15.4936

Surface and Volume Properties
Accessible surface: 506.277	Positive charged surface: 391.809	Negative charged surface: 108.877	Volume: 246.25
Hydrophobic surface: 414.829	Hydrophilic surface: 91.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.