MMsINC Database Search


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

MMsINC code: MMs02256445

Type: Neutral
Formula: C₉H₁₁ClN₄O₂

SMILES:

ClCCN1c2ncn(c2C(=O)N(C)C1=O)C

InChI:

InChI=1/C9H11ClN4O2/c1-12-5-11-7-6(12)8(15)13(2)9(16)14(7)4-3-10/h5H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.0832 kcal/mol

Physical Properties
Molecular Weight: 242.666 g/mol	logS: -1.45361	SlogP: 1.0301	Reactive groups: 1

Topological Properties
Globularity: 0.0719718	Sterimol/B1: 2.62276	Sterimol/B2: 2.83176	Sterimol/B3: 3.95164
Sterimol/B4: 5.99365	Sterimol/L: 12.1921

Surface and Volume Properties
Accessible surface: 422.604	Positive charged surface: 294.162	Negative charged surface: 128.442	Volume: 204.625
Hydrophobic surface: 266.166	Hydrophilic surface: 156.438

Pharmacophoric Properties
Hydrogen bond donors: 0	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.