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MMsINC code: MMs02801519

Type: Neutral
Formula: C₉H₈ClN₅O

SMILES:

Clc1cc(NC=2N=C(N)C(=O)NN=2)ccc1

InChI:

InChI=1/C9H8ClN5O/c10-5-2-1-3-6(4-5)12-9-13-7(11)8(16)14-15-9/h1-4H,(H,14,16)(H3,11,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.575 kcal/mol

Physical Properties
Molecular Weight: 237.65 g/mol	logS: -3.27865	SlogP: 0.5099	Reactive groups: 0

Topological Properties
Globularity: 0.025858	Sterimol/B1: 2.17036	Sterimol/B2: 2.51329	Sterimol/B3: 3.50032
Sterimol/B4: 5.14899	Sterimol/L: 13.8117

Surface and Volume Properties
Accessible surface: 426.31	Positive charged surface: 225.732	Negative charged surface: 200.578	Volume: 196
Hydrophobic surface: 214.071	Hydrophilic surface: 212.239

Pharmacophoric Properties
Hydrogen bond donors: 3	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.