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MMsINC code: MMs02827802

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C1NC(=O)N=C2Nc3c(N=C12)c(C)c(cc3CCCN(C)C)C

InChI:

InChI=1/C17H21N5O2/c1-9-8-11(6-5-7-22(3)4)13-12(10(9)2)18-14-15(19-13)20-17(24)21-16(14)23/h8H,5-7H2,1-4H3,(H2,19,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0829 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.81998	SlogP: 1.94391	Reactive groups: 0

Topological Properties
Globularity: 0.0652142	Sterimol/B1: 2.03654	Sterimol/B2: 3.28634	Sterimol/B3: 3.79216
Sterimol/B4: 11.5252	Sterimol/L: 14.7028

Surface and Volume Properties
Accessible surface: 576.458	Positive charged surface: 406.829	Negative charged surface: 169.628	Volume: 309.25
Hydrophobic surface: 393.597	Hydrophilic surface: 182.861

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

MMs02827803
PUBCHEM-ZINC01854856