MMsINC Database Search


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

MMsINC code: MMs01087147

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(cc(nc1C)N\N=C\c1ccncc1)-c1ccccc1

InChI:

InChI=1/C17H15N5/c1-13-20-16(15-5-3-2-4-6-15)11-17(21-13)22-19-12-14-7-9-18-10-8-14/h2-12H,1H3,(H,20,21,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1515 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -3.35036	SlogP: 3.29302	Reactive groups: 0

Topological Properties
Globularity: 0.0020951	Sterimol/B1: 1.98902	Sterimol/B2: 2.10354	Sterimol/B3: 2.51201
Sterimol/B4: 8.08384	Sterimol/L: 18.3926

Surface and Volume Properties
Accessible surface: 565.425	Positive charged surface: 366.821	Negative charged surface: 193.012	Volume: 288.625
Hydrophobic surface: 466.075	Hydrophilic surface: 99.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.