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MMsINC code: MMs01380043

Type: Tautomer
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(c2c(NC1=O)cc(cc2)C(=O)NCCCn1ccnc1)CC

InChI:

InChI=1/C17H19N5O3/c1-2-22-14-5-4-12(10-13(14)20-16(24)17(22)25)15(23)19-6-3-8-21-9-7-18-11-21/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4961 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.79959	SlogP: 1.2746	Reactive groups: 0

Topological Properties
Globularity: 0.0273843	Sterimol/B1: 2.5604	Sterimol/B2: 2.83439	Sterimol/B3: 4.35648
Sterimol/B4: 7.20927	Sterimol/L: 18.5027

Surface and Volume Properties
Accessible surface: 596.237	Positive charged surface: 402.868	Negative charged surface: 193.369	Volume: 315.75
Hydrophobic surface: 384.931	Hydrophilic surface: 211.306

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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Parent related molecule:

MMs01380042
ENAMINE-ZINC03336328