MMsINC Database Search


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MMsINC code: MMs02700783

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O(C)c1cc2c(nc(nc2C)Nc2nc(c3CCCc3n2)C)cc1

InChI:

InChI=1/C18H19N5O/c1-10-13-5-4-6-15(13)21-17(19-10)23-18-20-11(2)14-9-12(24-3)7-8-16(14)22-18/h7-9H,4-6H2,1-3H3,(H,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6514 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -5.11183	SlogP: 3.27748	Reactive groups: 0

Topological Properties
Globularity: 0.0131842	Sterimol/B1: 2.37133	Sterimol/B2: 2.59701	Sterimol/B3: 2.88385
Sterimol/B4: 8.00342	Sterimol/L: 17.358

Surface and Volume Properties
Accessible surface: 572.242	Positive charged surface: 413.98	Negative charged surface: 152.952	Volume: 308.5
Hydrophobic surface: 474.372	Hydrophilic surface: 97.87

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.