MMsINC Database Search


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MMsINC code: MMs01964479

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(NCCc1nc2n(N=C(C)C(=N2)C)c1)\C=C\c1ccccc1

InChI:

InChI=1/C18H19N5O/c1-13-14(2)22-23-12-16(21-18(23)20-13)10-11-19-17(24)9-8-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,19,24)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7146 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -4.27633	SlogP: 2.58517	Reactive groups: 0

Topological Properties
Globularity: 0.0146406	Sterimol/B1: 2.39946	Sterimol/B2: 2.47926	Sterimol/B3: 4.13793
Sterimol/B4: 5.75752	Sterimol/L: 21.6428

Surface and Volume Properties
Accessible surface: 623.911	Positive charged surface: 377.825	Negative charged surface: 246.085	Volume: 316.75
Hydrophobic surface: 473.482	Hydrophilic surface: 150.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.