MMsINC Database Search


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MMsINC code: MMs02292830

Type: Neutral
Formula: C₁₇H₁₉N₇O₂

SMILES:

O(C(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CC

InChI:

InChI=1/C17H19N7O2/c1-3-26-16(25)10-4-6-12(7-5-10)24(2)9-11-8-20-15-13(21-11)14(18)22-17(19)23-15/h4-8H,3,9H2,1-2H3,(H4,18,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1349 kcal/mol

Physical Properties
Molecular Weight: 353.386 g/mol	logS: -3.73593	SlogP: 1.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0698944	Sterimol/B1: 3.08008	Sterimol/B2: 3.5219	Sterimol/B3: 4.11915
Sterimol/B4: 8.81129	Sterimol/L: 16.3411

Surface and Volume Properties
Accessible surface: 607.362	Positive charged surface: 442.784	Negative charged surface: 164.579	Volume: 326
Hydrophobic surface: 327.929	Hydrophilic surface: 279.433

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.