MMsINC Database Search


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MMsINC code: MMs03358675

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O1CCN(CC1)C(CNc1ncnc2c1ccc(c2)C(O)=O)C

InChI:

InChI=1/C16H20N4O3/c1-11(20-4-6-23-7-5-20)9-17-15-13-3-2-12(16(21)22)8-14(13)18-10-19-15/h2-3,8,10-11H,4-7,9H2,1H3,(H,21,22)(H,17,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1613 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.72812	SlogP: 1.4606	Reactive groups: 0

Topological Properties
Globularity: 0.091492	Sterimol/B1: 2.62387	Sterimol/B2: 4.19851	Sterimol/B3: 5.48845
Sterimol/B4: 6.42592	Sterimol/L: 14.8537

Surface and Volume Properties
Accessible surface: 553.062	Positive charged surface: 401.128	Negative charged surface: 145.993	Volume: 298.375
Hydrophobic surface: 346.734	Hydrophilic surface: 206.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.