MMsINC Database Search


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MMsINC code: MMs00335083

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C1N=C(Nc2nc(cc(n2)C)C)N(C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19N5O/c1-10-5-6-14(7-11(10)2)22-9-15(23)20-17(22)21-16-18-12(3)8-13(4)19-16/h5-8H,9H2,1-4H3,(H,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1065 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.8562	SlogP: 2.52498	Reactive groups: 0

Topological Properties
Globularity: 0.0711547	Sterimol/B1: 3.38085	Sterimol/B2: 3.68691	Sterimol/B3: 4.4775
Sterimol/B4: 8.06399	Sterimol/L: 15.3656

Surface and Volume Properties
Accessible surface: 582.643	Positive charged surface: 376.674	Negative charged surface: 205.969	Volume: 304.125
Hydrophobic surface: 467.809	Hydrophilic surface: 114.834

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.