MMsINC Database Search


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MMsINC code: MMs03110048

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(NCc2ncc(nc2)C)ccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.425 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -2.83919	SlogP: 2.82232	Reactive groups: 0

Topological Properties
Globularity: 0.0213306	Sterimol/B1: 2.41861	Sterimol/B2: 3.25383	Sterimol/B3: 3.67831
Sterimol/B4: 9.22522	Sterimol/L: 19.8092

Surface and Volume Properties
Accessible surface: 640.692	Positive charged surface: 484.464	Negative charged surface: 151.383	Volume: 338
Hydrophobic surface: 523.59	Hydrophilic surface: 117.102

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.