MMsINC Database Search


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MMsINC code: MMs02102914

Type: Neutral
Formula: C₆H₈ClN₃

SMILES:

Clc1nc(N(N)C)ccc1

InChI:

InChI=1/C6H8ClN3/c1-10(8)6-4-2-3-5(7)9-6/h2-4H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7516 kcal/mol

Physical Properties
Molecular Weight: 157.604 g/mol	logS: -1.25994	SlogP: 1.0449	Reactive groups: 0

Topological Properties
Globularity: 0.0240786	Sterimol/B1: 2.19141	Sterimol/B2: 2.50235	Sterimol/B3: 3.72867
Sterimol/B4: 4.78767	Sterimol/L: 9.89673

Surface and Volume Properties
Accessible surface: 334.534	Positive charged surface: 194.025	Negative charged surface: 140.509	Volume: 143.25
Hydrophobic surface: 255.447	Hydrophilic surface: 79.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.