MMsINC Database Search


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

MMsINC code: MMs03220690

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O=C(N\N=C(/CC)\C)c1cccnc1

InChI:

InChI=1/C10H13N3O/c1-3-8(2)12-13-10(14)9-5-4-6-11-7-9/h4-7H,3H2,1-2H3,(H,13,14)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7379 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -1.0274	SlogP: 1.5973	Reactive groups: 0

Topological Properties
Globularity: 0.0288527	Sterimol/B1: 2.34405	Sterimol/B2: 3.54421	Sterimol/B3: 3.61286
Sterimol/B4: 3.82148	Sterimol/L: 14.2739

Surface and Volume Properties
Accessible surface: 418.866	Positive charged surface: 277.151	Negative charged surface: 141.715	Volume: 193.5
Hydrophobic surface: 318.895	Hydrophilic surface: 99.971

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.