MMsINC Database Search


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MMsINC code: MMs00355943

Type: Neutral
Formula: C₁₄H₁₉N₅O

SMILES:

O(CC)c1cc2nc(nc(c2cc1)C)N\C(=N\CC)\N

InChI:

InChI=1/C14H19N5O/c1-4-16-13(15)19-14-17-9(3)11-7-6-10(20-5-2)8-12(11)18-14/h6-8H,4-5H2,1-3H3,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6113 kcal/mol

Physical Properties
Molecular Weight: 273.34 g/mol	logS: -3.99842	SlogP: 2.08342	Reactive groups: 0

Topological Properties
Globularity: 0.0228427	Sterimol/B1: 2.42338	Sterimol/B2: 2.45345	Sterimol/B3: 3.56292
Sterimol/B4: 9.65371	Sterimol/L: 15.0271

Surface and Volume Properties
Accessible surface: 532.293	Positive charged surface: 386.494	Negative charged surface: 141.25	Volume: 273.375
Hydrophobic surface: 358.369	Hydrophilic surface: 173.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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.