MMsINC Database Search


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MMsINC code: MMs02259642

Type: Neutral
Formula: C₉H₁₀ClN₅O

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OCCC1

InChI:

InChI=1/C9H10ClN5O/c10-9-13-7(11)6-8(14-9)15(4-12-6)5-2-1-3-16-5/h4-5H,1-3H2,(H2,11,13,14)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8978 kcal/mol

Physical Properties
Molecular Weight: 239.666 g/mol	logS: -3.30987	SlogP: 1.4664	Reactive groups: 1

Topological Properties
Globularity: 0.0586206	Sterimol/B1: 2.21342	Sterimol/B2: 2.82091	Sterimol/B3: 3.47681
Sterimol/B4: 7.10716	Sterimol/L: 12.1908

Surface and Volume Properties
Accessible surface: 419.918	Positive charged surface: 265.589	Negative charged surface: 154.329	Volume: 201.5
Hydrophobic surface: 270.326	Hydrophilic surface: 149.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.