MMsINC Database Search


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MMsINC code: MMs02164447

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C)c1cc2c(ncnc2NCCCn2ccnc2)cc1OC

InChI:

InChI=1/C16H19N5O2/c1-22-14-8-12-13(9-15(14)23-2)19-10-20-16(12)18-4-3-6-21-7-5-17-11-21/h5,7-11H,3-4,6H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6979 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -2.83724	SlogP: 2.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0278678	Sterimol/B1: 2.55211	Sterimol/B2: 3.5907	Sterimol/B3: 3.62718
Sterimol/B4: 9.32665	Sterimol/L: 18.2503

Surface and Volume Properties
Accessible surface: 592.105	Positive charged surface: 485.169	Negative charged surface: 100.685	Volume: 303.5
Hydrophobic surface: 457.197	Hydrophilic surface: 134.908

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.