MMsINC Database Search


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MMsINC code: MMs03136811

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O(CC=C)c1ccccc1\C=N\N=C(N)N

InChI:

InChI=1/C11H14N4O/c1-2-7-16-10-6-4-3-5-9(10)8-14-15-11(12)13/h2-6,8H,1,7H2,(H4,12,13,15)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5988 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -2.46483	SlogP: 0.8587	Reactive groups: 0

Topological Properties
Globularity: 0.0184209	Sterimol/B1: 2.097	Sterimol/B2: 2.1267	Sterimol/B3: 3.05402
Sterimol/B4: 8.47428	Sterimol/L: 12.9637

Surface and Volume Properties
Accessible surface: 446.699	Positive charged surface: 296.118	Negative charged surface: 150.581	Volume: 218.75
Hydrophobic surface: 239.858	Hydrophilic surface: 206.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.