MMsINC Database Search


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MMsINC code: MMs02346635

Type: Neutral
Formula: C₁₇H₁₉N₇O₂

SMILES:

O(C(=O)c1ccc(N(CCc2nc3c(nc(nc3N)N)nc2)C)cc1)C

InChI:

InChI=1/C17H19N7O2/c1-24(12-5-3-10(4-6-12)16(25)26-2)8-7-11-9-20-15-13(21-11)14(18)22-17(19)23-15/h3-6,9H,7-8H2,1-2H3,(H4,18,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0636 kcal/mol

Physical Properties
Molecular Weight: 353.386 g/mol	logS: -3.47019	SlogP: 1.04967	Reactive groups: 0

Topological Properties
Globularity: 0.0162648	Sterimol/B1: 1.97032	Sterimol/B2: 2.47207	Sterimol/B3: 3.01239
Sterimol/B4: 9.84756	Sterimol/L: 18.1341

Surface and Volume Properties
Accessible surface: 621.68	Positive charged surface: 463.016	Negative charged surface: 158.664	Volume: 325.875
Hydrophobic surface: 352.325	Hydrophilic surface: 269.355

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.