MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02277056

Type: Neutral
Formula: C₁₀H₁₄N₄O

SMILES:

O=C(N)c1cc(N=NN(C)C)c(cc1)C

InChI:

InChI=1/C10H14N4O/c1-7-4-5-8(10(11)15)6-9(7)12-13-14(2)3/h4-6H,1-3H3,(H2,11,15)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5124 kcal/mol

Physical Properties
Molecular Weight: 206.249 g/mol	logS: -1.63928	SlogP: 1.65422	Reactive groups: 0

Topological Properties
Globularity: 0.0169995	Sterimol/B1: 2.2559	Sterimol/B2: 2.38102	Sterimol/B3: 2.51216
Sterimol/B4: 7.73757	Sterimol/L: 12.7717

Surface and Volume Properties
Accessible surface: 440.991	Positive charged surface: 313.119	Negative charged surface: 127.872	Volume: 206
Hydrophobic surface: 336.413	Hydrophilic surface: 104.578

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.