MMsINC Database Search


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

MMsINC code: MMs00588271

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cnc2n(ncc2c1NC(C)C)-c1ccccc1

InChI:

InChI=1/C14H15N5/c1-10(2)18-13-12-8-17-19(14(12)16-9-15-13)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6471 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.81497	SlogP: 2.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0316634	Sterimol/B1: 2.34449	Sterimol/B2: 3.53872	Sterimol/B3: 3.87861
Sterimol/B4: 5.04679	Sterimol/L: 16.0105

Surface and Volume Properties
Accessible surface: 492.022	Positive charged surface: 332.12	Negative charged surface: 154.513	Volume: 252
Hydrophobic surface: 379.891	Hydrophilic surface: 112.131

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.