MMsINC Database Search


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MMsINC code: MMs02888420

Type: Neutral
Formula: C₈H₁₀ClN₅O

SMILES:

Clc1nc(NCCO)c2n(cnc2n1)C

InChI:

InChI=1/C8H10ClN5O/c1-14-4-11-7-5(14)6(10-2-3-15)12-8(9)13-7/h4,15H,2-3H2,1H3,(H,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.49827 kcal/mol

Physical Properties
Molecular Weight: 227.655 g/mol	logS: -2.60716	SlogP: 0.7801	Reactive groups: 1

Topological Properties
Globularity: 0.0452779	Sterimol/B1: 2.31754	Sterimol/B2: 2.50725	Sterimol/B3: 2.88742
Sterimol/B4: 8.94933	Sterimol/L: 11.278

Surface and Volume Properties
Accessible surface: 418.593	Positive charged surface: 279.662	Negative charged surface: 138.93	Volume: 194.25
Hydrophobic surface: 283.8	Hydrophilic surface: 134.793

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.