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MMsINC code: MMs03779608

Type: Neutral
Formula: C₁₃H₁₈N₄O₃

SMILES:

O=C1NC(=O)N(C=C1C)C1CC(N(C1)CCC#N)CO

InChI:

InChI=1/C13H18N4O3/c1-9-6-17(13(20)15-12(9)19)10-5-11(8-18)16(7-10)4-2-3-14/h6,10-11,18H,2,4-5,7-8H2,1H3,(H,15,19,20)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.479 kcal/mol

Physical Properties
Molecular Weight: 278.312 g/mol	logS: -0.62926	SlogP: -0.209116	Reactive groups: 0

Topological Properties
Globularity: 0.162387	Sterimol/B1: 3.32326	Sterimol/B2: 4.56443	Sterimol/B3: 4.77619
Sterimol/B4: 5.17102	Sterimol/L: 14.441

Surface and Volume Properties
Accessible surface: 499.08	Positive charged surface: 353.459	Negative charged surface: 145.62	Volume: 262.875
Hydrophobic surface: 287.301	Hydrophilic surface: 211.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03779609
PUBCHEM-ZINC06521205