MMsINC Database Search


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MMsINC code: MMs00490775

Type: Neutral
Formula: C₇H₅ClN₄O

SMILES:

Clc1cc(N2N=NNC2=O)ccc1

InChI:

InChI=1/C7H5ClN4O/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7281 kcal/mol

Physical Properties
Molecular Weight: 196.597 g/mol	logS: -2.46859	SlogP: 2.1518	Reactive groups: 0

Topological Properties
Globularity: 4.8022e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 2.58761
Sterimol/B4: 6.00426	Sterimol/L: 10.9866

Surface and Volume Properties
Accessible surface: 349.415	Positive charged surface: 125.827	Negative charged surface: 223.588	Volume: 156.375
Hydrophobic surface: 265.786	Hydrophilic surface: 83.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.