MMsINC Database Search


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MMsINC code: MMs00281661

Type: Neutral
Formula: C₁₉H₁₉N₅O₃

SMILES:

O1CCN(CC1)CN1c2c(cccc2)\C(=N/NC(=O)c2ccncc2)\C1=O

InChI:

InChI=1/C19H19N5O3/c25-18(14-5-7-20-8-6-14)22-21-17-15-3-1-2-4-16(15)24(19(17)26)13-23-9-11-27-12-10-23/h1-8H,9-13H2,(H,22,25)/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.227 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -2.71862	SlogP: 0.852	Reactive groups: 0

Topological Properties
Globularity: 0.0501845	Sterimol/B1: 2.50592	Sterimol/B2: 3.29609	Sterimol/B3: 3.94123
Sterimol/B4: 9.81878	Sterimol/L: 16.9762

Surface and Volume Properties
Accessible surface: 623.877	Positive charged surface: 437.518	Negative charged surface: 186.359	Volume: 338.75
Hydrophobic surface: 501.852	Hydrophilic surface: 122.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.