MMsINC Database Search


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MMsINC code: MMs00854981

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(C)c1cnc(nc1C)Nc1nc(c2cc(ccc2n1)CC)C

InChI:

InChI=1/C18H19N5O/c1-5-13-6-7-16-14(8-13)10(2)21-18(22-16)23-17-19-9-15(12(4)24)11(3)20-17/h6-9H,5H2,1-4H3,(H,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7317 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -5.78927	SlogP: 3.54521	Reactive groups: 0

Topological Properties
Globularity: 0.017371	Sterimol/B1: 2.06326	Sterimol/B2: 3.09047	Sterimol/B3: 3.47074
Sterimol/B4: 7.43495	Sterimol/L: 16.9248

Surface and Volume Properties
Accessible surface: 588.682	Positive charged surface: 392.578	Negative charged surface: 189.786	Volume: 312
Hydrophobic surface: 446.962	Hydrophilic surface: 141.72

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.