MMsINC Database Search


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MMsINC code: MMs02295549

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₂

SMILES:

ClCCc1ccc(-n2c3ncnc(N(CCO)CCO)c3nc2)cc1

InChI:

InChI=1/C17H20ClN5O2/c18-6-5-13-1-3-14(4-2-13)23-12-21-15-16(19-11-20-17(15)23)22(7-9-24)8-10-25/h1-4,11-12,24-25H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.022 kcal/mol

Physical Properties
Molecular Weight: 361.833 g/mol	logS: -3.82371	SlogP: 1.38777	Reactive groups: 1

Topological Properties
Globularity: 0.0645663	Sterimol/B1: 2.69178	Sterimol/B2: 3.27959	Sterimol/B3: 4.9793
Sterimol/B4: 5.2566	Sterimol/L: 19.4565

Surface and Volume Properties
Accessible surface: 617.509	Positive charged surface: 435.889	Negative charged surface: 181.62	Volume: 330.625
Hydrophobic surface: 386.428	Hydrophilic surface: 231.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.