MMsINC Database Search


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MMsINC code: MMs01779103

Type: Neutral
Formula: C₁₀H₁₁ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C1CCCC1O

InChI:

InChI=1/C10H11ClN4O/c11-9-8-10(13-4-12-9)15(5-14-8)6-2-1-3-7(6)16/h4-7,16H,1-3H2/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0656 kcal/mol

Physical Properties
Molecular Weight: 238.678 g/mol	logS: -2.96311	SlogP: 1.6611	Reactive groups: 0

Topological Properties
Globularity: 0.157537	Sterimol/B1: 2.43131	Sterimol/B2: 3.12302	Sterimol/B3: 4.48666
Sterimol/B4: 5.3032	Sterimol/L: 12.5628

Surface and Volume Properties
Accessible surface: 421.829	Positive charged surface: 267.652	Negative charged surface: 154.176	Volume: 208.125
Hydrophobic surface: 284.829	Hydrophilic surface: 137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.