MMsINC Database Search


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MMsINC code: MMs01748422

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ncccc1)CN1CCCC1

InChI:

InChI=1/C19H19N5O2/c25-18(15-8-3-4-10-20-15)22-21-17-14-7-1-2-9-16(14)24(19(17)26)13-23-11-5-6-12-23/h1-4,7-10H,5-6,11-13H2,(H,22,25)/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.727 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -3.13244	SlogP: 1.6156	Reactive groups: 0

Topological Properties
Globularity: 0.0371586	Sterimol/B1: 2.52397	Sterimol/B2: 3.53895	Sterimol/B3: 3.62211
Sterimol/B4: 9.66702	Sterimol/L: 17.1687

Surface and Volume Properties
Accessible surface: 617.634	Positive charged surface: 408.985	Negative charged surface: 208.65	Volume: 331.75
Hydrophobic surface: 496.118	Hydrophilic surface: 121.516

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.