MMsINC Database Search


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MMsINC code: MMs03110112

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cncnc1NCc1ncc(nc1)C

InChI:

InChI=1/C19H20N6O/c1-13-8-22-16(9-21-13)10-23-18-17(11-20-12-24-18)14-4-6-15(7-5-14)19(26)25(2)3/h4-9,11-12H,10H2,1-3H3,(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.452 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -2.57991	SlogP: 2.82232	Reactive groups: 0

Topological Properties
Globularity: 0.104105	Sterimol/B1: 1.969	Sterimol/B2: 3.45239	Sterimol/B3: 3.93359
Sterimol/B4: 11.9778	Sterimol/L: 13.418

Surface and Volume Properties
Accessible surface: 625.381	Positive charged surface: 483.328	Negative charged surface: 137.812	Volume: 339
Hydrophobic surface: 490.683	Hydrophilic surface: 134.698

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.