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MMsINC code: MMs03109555

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

o1nc(C)c(-c2cc3c(ncnc3NCCNC(=O)C)cc2)c1C

InChI:

InChI=1/C17H19N5O2/c1-10-16(11(2)24-22-10)13-4-5-15-14(8-13)17(21-9-20-15)19-7-6-18-12(3)23/h4-5,8-9H,6-7H2,1-3H3,(H,18,23)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.366 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.12158	SlogP: 2.44964	Reactive groups: 0

Topological Properties
Globularity: 0.0853282	Sterimol/B1: 2.28204	Sterimol/B2: 3.98957	Sterimol/B3: 6.75455
Sterimol/B4: 7.42391	Sterimol/L: 16.4953

Surface and Volume Properties
Accessible surface: 600.467	Positive charged surface: 385.024	Negative charged surface: 210.668	Volume: 310.375
Hydrophobic surface: 433.14	Hydrophilic surface: 167.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.