MMsINC Database Search


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MMsINC code: MMs01814397

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CCCO)c1ccccc1)C

InChI:

InChI=1/C18H19N5O3/c1-20-15-14(16(25)21(2)18(20)26)23-11-13(12-7-4-3-5-8-12)22(9-6-10-24)17(23)19-15/h3-5,7-8,11,24H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.26 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -3.47157	SlogP: 1.6829	Reactive groups: 0

Topological Properties
Globularity: 0.0550459	Sterimol/B1: 3.09941	Sterimol/B2: 3.23128	Sterimol/B3: 3.93172
Sterimol/B4: 7.53929	Sterimol/L: 15.7409

Surface and Volume Properties
Accessible surface: 598.94	Positive charged surface: 427.999	Negative charged surface: 170.941	Volume: 326.25
Hydrophobic surface: 436.72	Hydrophilic surface: 162.22

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.