MMsINC Database Search


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MMsINC code: MMs02610671

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1cccnc1)-c1ccncc1)C

InChI:

InChI=1/C18H19N5O2/c1-24-17(25-2)12-21-16-10-15(14-4-3-7-20-11-14)22-18(23-16)13-5-8-19-9-6-13/h3-11,17H,12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6553 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.12603	SlogP: 2.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0411694	Sterimol/B1: 2.45391	Sterimol/B2: 5.52603	Sterimol/B3: 7.12329
Sterimol/B4: 7.44549	Sterimol/L: 14.9074

Surface and Volume Properties
Accessible surface: 614.882	Positive charged surface: 472.019	Negative charged surface: 131.525	Volume: 328.625
Hydrophobic surface: 509.409	Hydrophilic surface: 105.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.