MMsINC Database Search


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MMsINC code: MMs02816481

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C11H14N4O2/c1-7(2)5-15-10(16)8-9(12-6-13(8)3)14(4)11(15)17/h6H,1,5H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.2178 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.20151	SlogP: 1.3674	Reactive groups: 0

Topological Properties
Globularity: 0.0976371	Sterimol/B1: 2.54327	Sterimol/B2: 2.55615	Sterimol/B3: 3.93932
Sterimol/B4: 7.23851	Sterimol/L: 11.9152

Surface and Volume Properties
Accessible surface: 434.442	Positive charged surface: 333.432	Negative charged surface: 101.01	Volume: 223.625
Hydrophobic surface: 319.428	Hydrophilic surface: 115.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.