MMsINC Database Search


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MMsINC code: MMs01717688

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O=C(NC(C)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C11H14N4O/c1-8(2)12-11(16)7-15-10-6-4-3-5-9(10)13-14-15/h3-6,8H,7H2,1-2H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.274 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -1.87766	SlogP: 1.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0685098	Sterimol/B1: 2.92319	Sterimol/B2: 3.38272	Sterimol/B3: 4.07978
Sterimol/B4: 4.385	Sterimol/L: 13.8802

Surface and Volume Properties
Accessible surface: 443.45	Positive charged surface: 261.829	Negative charged surface: 181.621	Volume: 214.5
Hydrophobic surface: 304.53	Hydrophilic surface: 138.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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.