MMsINC Database Search


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MMsINC code: MMs03317851

Type: Neutral
Formula: C₁₁H₁₄ClN₅O₂

SMILES:

ClCC1CC(n2c3ncnc(N)c3nc2)C(O)C1O

InChI:

InChI=1/C11H14ClN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,18-19H,1-2H2,(H2,13,14,15)/t5-,6+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.517 kcal/mol

Physical Properties
Molecular Weight: 283.719 g/mol	logS: -2.18523	SlogP: 0.0256	Reactive groups: 1

Topological Properties
Globularity: 0.113827	Sterimol/B1: 2.3773	Sterimol/B2: 2.50617	Sterimol/B3: 4.42874
Sterimol/B4: 5.89841	Sterimol/L: 15.1102

Surface and Volume Properties
Accessible surface: 472.793	Positive charged surface: 336.587	Negative charged surface: 136.206	Volume: 241.125
Hydrophobic surface: 183.511	Hydrophilic surface: 289.282

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.