MMsINC Database Search


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MMsINC code: MMs03254780

Type: Neutral
Formula: C₈H₉ClN₄O₂

SMILES:

Clc1[nH]c2c(n1)N(C)C(=O)N(CC)C2=O

InChI:

InChI=1/C8H9ClN4O2/c1-3-13-6(14)4-5(11-7(9)10-4)12(2)8(13)15/h3H2,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.4992 kcal/mol

Physical Properties
Molecular Weight: 228.639 g/mol	logS: -2.45756	SlogP: 1.095	Reactive groups: 0

Topological Properties
Globularity: 0.0719226	Sterimol/B1: 2.06843	Sterimol/B2: 3.42161	Sterimol/B3: 3.81048
Sterimol/B4: 5.18847	Sterimol/L: 12.7003

Surface and Volume Properties
Accessible surface: 396.825	Positive charged surface: 232.387	Negative charged surface: 164.438	Volume: 186.125
Hydrophobic surface: 244.1	Hydrophilic surface: 152.725

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

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Ions/Tautomers related molecules: no related molecules available.