MMsINC Database Search


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MMsINC code: MMs02379699

Type: Neutral
Formula: C₉H₉ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C1OCCC1

InChI:

InChI=1/C9H9ClN4O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2652 kcal/mol

Physical Properties
Molecular Weight: 224.651 g/mol	logS: -2.98725	SlogP: 1.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0706244	Sterimol/B1: 2.46653	Sterimol/B2: 3.01273	Sterimol/B3: 3.22483
Sterimol/B4: 5.621	Sterimol/L: 12.0088

Surface and Volume Properties
Accessible surface: 392.069	Positive charged surface: 251.839	Negative charged surface: 140.229	Volume: 191.625
Hydrophobic surface: 283.621	Hydrophilic surface: 108.448

Pharmacophoric Properties
Hydrogen bond donors: 0	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.