MMsINC Database Search


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MMsINC code: MMs02264188

Type: Neutral
Formula: C₁₀H₁₂ClN₅O₂

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OC(CC1)CO

InChI:

InChI=1/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6335 kcal/mol

Physical Properties
Molecular Weight: 269.692 g/mol	logS: -3.10733	SlogP: 0.8273	Reactive groups: 1

Topological Properties
Globularity: 0.0649193	Sterimol/B1: 2.31073	Sterimol/B2: 3.19962	Sterimol/B3: 3.33934
Sterimol/B4: 6.71605	Sterimol/L: 13.6889

Surface and Volume Properties
Accessible surface: 466.617	Positive charged surface: 303.807	Negative charged surface: 162.81	Volume: 226.375
Hydrophobic surface: 273.036	Hydrophilic surface: 193.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.