MMsINC Database Search


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MMsINC code: MMs01753861

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O1CCOC12CCN(CC2)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H18N4O2/c1-2-4-13-12(3-1)14-15(20-13)16(19-11-18-14)21-7-5-17(6-8-21)22-9-10-23-17/h1-4,11,20H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.086 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.67425	SlogP: 2.4544	Reactive groups: 0

Topological Properties
Globularity: 0.0500031	Sterimol/B1: 3.37062	Sterimol/B2: 3.7331	Sterimol/B3: 4.02344
Sterimol/B4: 6.46916	Sterimol/L: 16.3766

Surface and Volume Properties
Accessible surface: 536.515	Positive charged surface: 390.463	Negative charged surface: 140.209	Volume: 288.625
Hydrophobic surface: 435.072	Hydrophilic surface: 101.443

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