MMsINC Database Search


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MMsINC code: MMs01819873

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O(CC)c1cc2c(nc(nc2C)N\C(=N\C(=O)CC)\NC(=O)CC)cc1

InChI:

InChI=1/C18H23N5O3/c1-5-15(24)21-18(22-16(25)6-2)23-17-19-11(4)13-10-12(26-7-3)8-9-14(13)20-17/h8-10H,5-7H2,1-4H3,(H2,19,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5069 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -4.7581	SlogP: 2.56762	Reactive groups: 0

Topological Properties
Globularity: 0.0285396	Sterimol/B1: 2.39718	Sterimol/B2: 2.86614	Sterimol/B3: 3.44187
Sterimol/B4: 10.8507	Sterimol/L: 18.8494

Surface and Volume Properties
Accessible surface: 656.689	Positive charged surface: 452.479	Negative charged surface: 198.245	Volume: 342.75
Hydrophobic surface: 469.6	Hydrophilic surface: 187.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.