MMsINC Database Search


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

MMsINC code: MMs02815852

Type: Neutral
Formula: C₁₁H₁₀N₃OP

SMILES:

P1(=O)(Nc2cccnc2N1)c1ccccc1

InChI:

InChI=1/C11H10N3OP/c15-16(9-5-2-1-3-6-9)13-10-7-4-8-12-11(10)14-16/h1-8H,(H2,12,13,14,15)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0362 kcal/mol

Physical Properties
Molecular Weight: 231.195 g/mol	logS: -1.37604	SlogP: 1.3674	Reactive groups: 0

Topological Properties
Globularity: 0.0936925	Sterimol/B1: 2.097	Sterimol/B2: 3.67342	Sterimol/B3: 3.72301
Sterimol/B4: 5.46775	Sterimol/L: 13.0384

Surface and Volume Properties
Accessible surface: 423.109	Positive charged surface: 236.706	Negative charged surface: 186.404	Volume: 207.625
Hydrophobic surface: 315.846	Hydrophilic surface: 107.263

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.