MMsINC Database Search


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MMsINC code: MMs00042335

Type: Neutral
Formula: C₉H₈ClN₅

SMILES:

Clc1ccc(cc1)-c1nc(nc(n1)N)N

InChI:

InChI=1/C9H8ClN5/c10-6-3-1-5(2-4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-46.0967 kcal/mol

Physical Properties
Molecular Weight: 221.651 g/mol	logS: -4.51539	SlogP: 1.3564	Reactive groups: 0

Topological Properties
Globularity: 1.93726e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 3.28704
Sterimol/B4: 5.69952	Sterimol/L: 12.9932

Surface and Volume Properties
Accessible surface: 405.648	Positive charged surface: 223.454	Negative charged surface: 176.658	Volume: 191.25
Hydrophobic surface: 212.629	Hydrophilic surface: 193.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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.