MMsINC Database Search


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MMsINC code: MMs01929875

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17N5O2/c25-17(23-19-21-15-8-3-4-9-16(15)22-19)10-5-11-24-12-20-14-7-2-1-6-13(14)18(24)26/h1-4,6-9,12H,5,10-11H2,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5536 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -5.0833	SlogP: 3.0974	Reactive groups: 0

Topological Properties
Globularity: 0.0373022	Sterimol/B1: 2.85834	Sterimol/B2: 2.86064	Sterimol/B3: 4.93224
Sterimol/B4: 5.97411	Sterimol/L: 20.2941

Surface and Volume Properties
Accessible surface: 617.883	Positive charged surface: 383.266	Negative charged surface: 234.617	Volume: 323.125
Hydrophobic surface: 452.313	Hydrophilic surface: 165.57

Pharmacophoric Properties
Hydrogen bond donors: 3	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.