MMsINC Database Search


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MMsINC code: MMs01841532

Type: Neutral
Formula: C₇H₁₁ClN₄O₂

SMILES:

Clc1ncnc(NCC(O)CO)c1N

InChI:

InChI=1/C7H11ClN4O2/c8-6-5(9)7(12-3-11-6)10-1-4(14)2-13/h3-4,13-14H,1-2,9H2,(H,10,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5299 kcal/mol

Physical Properties
Molecular Weight: 218.644 g/mol	logS: -0.75681	SlogP: -0.5227	Reactive groups: 0

Topological Properties
Globularity: 0.0431826	Sterimol/B1: 2.56209	Sterimol/B2: 2.60309	Sterimol/B3: 3.125
Sterimol/B4: 6.01851	Sterimol/L: 14.1621

Surface and Volume Properties
Accessible surface: 408.08	Positive charged surface: 270.677	Negative charged surface: 137.403	Volume: 184.25
Hydrophobic surface: 184.786	Hydrophilic surface: 223.294

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.