MMsINC Database Search


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MMsINC code: MMs00597916

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(CC)c1ccccc1N1C(=O)CN=C1Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H19N5O2/c1-4-24-14-8-6-5-7-13(14)22-15(23)10-18-17(22)21-16-19-11(2)9-12(3)20-16/h5-9H,4,10H2,1-3H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1608 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.28595	SlogP: 2.30684	Reactive groups: 0

Topological Properties
Globularity: 0.25665	Sterimol/B1: 2.29205	Sterimol/B2: 4.99488	Sterimol/B3: 5.60386
Sterimol/B4: 8.63772	Sterimol/L: 13.3969

Surface and Volume Properties
Accessible surface: 608.991	Positive charged surface: 410.511	Negative charged surface: 198.48	Volume: 311.625
Hydrophobic surface: 497.217	Hydrophilic surface: 111.774

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.