MMsINC Database Search


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

MMsINC code: MMs01010115

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C1N(C)C(c2c1[nH]nc2C)c1ncccc1

InChI:

InChI=1/C12H12N4O/c1-7-9-10(15-14-7)12(17)16(2)11(9)8-5-3-4-6-13-8/h3-6,11H,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3631 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -1.11245	SlogP: 1.38362	Reactive groups: 0

Topological Properties
Globularity: 0.255611	Sterimol/B1: 2.3156	Sterimol/B2: 2.86773	Sterimol/B3: 4.96023
Sterimol/B4: 8.28607	Sterimol/L: 11.0973

Surface and Volume Properties
Accessible surface: 432.08	Positive charged surface: 294.405	Negative charged surface: 137.675	Volume: 217.5
Hydrophobic surface: 314.374	Hydrophilic surface: 117.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.