MMsINC Database Search


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

MMsINC code: MMs01666511

Type: Neutral
Formula: C₁₄H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1cc(C#N)c(NCCNc2ncccc2)cc1

InChI:

InChI=1/C14H13N5O2/c15-10-11-9-12(19(20)21)4-5-13(11)16-7-8-18-14-3-1-2-6-17-14/h1-6,9,16H,7-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1114 kcal/mol

Physical Properties
Molecular Weight: 283.291 g/mol	logS: -2.96642	SlogP: 2.38548	Reactive groups: 0

Topological Properties
Globularity: 0.0050778	Sterimol/B1: 2.37442	Sterimol/B2: 2.37914	Sterimol/B3: 4.59967
Sterimol/B4: 5.00648	Sterimol/L: 18.1095

Surface and Volume Properties
Accessible surface: 530.826	Positive charged surface: 286.392	Negative charged surface: 244.435	Volume: 262.875
Hydrophobic surface: 317.211	Hydrophilic surface: 213.615

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