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MMsINC code: MMs02402537

Type: Neutral
Formula: C₁₀H₁₀ClN₅O

SMILES:

Clc1ccc(cc1)CN(N=C1NC=CN1)N=O

InChI:

InChI=1/C10H10ClN5O/c11-9-3-1-8(2-4-9)7-16(15-17)14-10-12-5-6-13-10/h1-6H,7H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.853 kcal/mol

Physical Properties
Molecular Weight: 251.677 g/mol	logS: -2.52009	SlogP: 2.0248	Reactive groups: 0

Topological Properties
Globularity: 0.201947	Sterimol/B1: 3.14098	Sterimol/B2: 3.97791	Sterimol/B3: 4.85614
Sterimol/B4: 5.17055	Sterimol/L: 11.935

Surface and Volume Properties
Accessible surface: 438.048	Positive charged surface: 185.18	Negative charged surface: 252.867	Volume: 213.375
Hydrophobic surface: 375.212	Hydrophilic surface: 62.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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.