MMsINC Database Search


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MMsINC code: MMs00122715

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1cccnc1)CN1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.295 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -2.97952	SlogP: 1.6156	Reactive groups: 0

Topological Properties
Globularity: 0.0376402	Sterimol/B1: 2.52438	Sterimol/B2: 3.57368	Sterimol/B3: 3.59081
Sterimol/B4: 9.61452	Sterimol/L: 17.1733

Surface and Volume Properties
Accessible surface: 608.875	Positive charged surface: 410.844	Negative charged surface: 198.031	Volume: 332.125
Hydrophobic surface: 489.838	Hydrophilic surface: 119.037

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.