MMsINC Database Search


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MMsINC code: MMs02295544

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1ncnc2n(cnc12)-c1cc(C)c(N)cc1

InChI:

InChI=1/C12H10ClN5/c1-7-4-8(2-3-9(7)14)18-6-17-10-11(13)15-5-16-12(10)18/h2-6H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6846 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -4.11671	SlogP: 2.35952	Reactive groups: 0

Topological Properties
Globularity: 0.0593251	Sterimol/B1: 2.34759	Sterimol/B2: 2.55962	Sterimol/B3: 3.80711
Sterimol/B4: 5.49905	Sterimol/L: 14.1948

Surface and Volume Properties
Accessible surface: 456.823	Positive charged surface: 265.15	Negative charged surface: 191.673	Volume: 231
Hydrophobic surface: 317.003	Hydrophilic surface: 139.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.