MMsINC Database Search


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

MMsINC code: MMs00832161

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCN)C

InChI:

InChI=1/C8H11N5O2/c1-12-6-5(7(14)11-8(12)15)13(3-2-9)4-10-6/h4H,2-3,9H2,1H3,(H,11,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.5191 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -0.48568	SlogP: -0.5922	Reactive groups: 0

Topological Properties
Globularity: 0.0583255	Sterimol/B1: 2.55522	Sterimol/B2: 3.13907	Sterimol/B3: 3.53922
Sterimol/B4: 5.19498	Sterimol/L: 12.4721

Surface and Volume Properties
Accessible surface: 391.656	Positive charged surface: 303.488	Negative charged surface: 88.1679	Volume: 181.75
Hydrophobic surface: 187.206	Hydrophilic surface: 204.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.