MMsINC Database Search


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MMsINC code: MMs03766987

Type: Neutral
Formula: C₈H₁₀ClN₅O₂

SMILES:

ClCC(O)Cn1c2c(nc1)NC(=NC2=O)N

InChI:

InChI=1/C8H10ClN5O2/c9-1-4(15)2-14-3-11-6-5(14)7(16)13-8(10)12-6/h3-4,15H,1-2H2,(H3,10,12,13,16)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.2885 kcal/mol

Physical Properties
Molecular Weight: 243.654 g/mol	logS: -1.66381	SlogP: -0.3704	Reactive groups: 1

Topological Properties
Globularity: 0.0586764	Sterimol/B1: 2.26255	Sterimol/B2: 2.76428	Sterimol/B3: 3.84041
Sterimol/B4: 5.99459	Sterimol/L: 13.0606

Surface and Volume Properties
Accessible surface: 417.057	Positive charged surface: 258.092	Negative charged surface: 158.965	Volume: 200.25
Hydrophobic surface: 115.421	Hydrophilic surface: 301.636

Pharmacophoric Properties
Hydrogen bond donors: 3	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.