MMsINC Database Search


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

MMsINC code: MMs00566997

Type: Neutral
Formula: C₁₀H₁₁N₅O

SMILES:

O=C(N)c1[nH]ncc1NCc1ccncc1

InChI:

InChI=1/C10H11N5O/c11-10(16)9-8(6-14-15-9)13-5-7-1-3-12-4-2-7/h1-4,6,13H,5H2,(H2,11,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9844 kcal/mol

Physical Properties
Molecular Weight: 217.232 g/mol	logS: -0.53218	SlogP: 0.7821	Reactive groups: 0

Topological Properties
Globularity: 0.0968046	Sterimol/B1: 2.43165	Sterimol/B2: 4.27998	Sterimol/B3: 4.42973
Sterimol/B4: 4.81292	Sterimol/L: 12.5693

Surface and Volume Properties
Accessible surface: 420.664	Positive charged surface: 303.118	Negative charged surface: 117.546	Volume: 199.625
Hydrophobic surface: 233.424	Hydrophilic surface: 187.24

Pharmacophoric Properties
Hydrogen bond donors: 4	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.