MMsINC Database Search


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MMsINC code: MMs00103631

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(CC)c1ccc(-n2c(O)cnc2Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C17H19N5O2/c1-4-24-14-7-5-13(6-8-14)22-15(23)10-18-17(22)21-16-19-11(2)9-12(3)20-16/h5-10,23H,4H2,1-3H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8694 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.38731	SlogP: 3.12704	Reactive groups: 0

Topological Properties
Globularity: 0.0383174	Sterimol/B1: 3.02683	Sterimol/B2: 3.84152	Sterimol/B3: 3.92974
Sterimol/B4: 8.0518	Sterimol/L: 17.3521

Surface and Volume Properties
Accessible surface: 612.768	Positive charged surface: 428.028	Negative charged surface: 184.741	Volume: 312.875
Hydrophobic surface: 485.39	Hydrophilic surface: 127.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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.