MMsINC Database Search


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MMsINC code: MMs01834147

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O1CCN(CC1)c1ncnc2c1oc1nc3CCCCc3cc12

InChI:

InChI=1/C17H18N4O2/c1-2-4-13-11(3-1)9-12-14-15(23-17(12)20-13)16(19-10-18-14)21-5-7-22-8-6-21/h9-10H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.936 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.67387	SlogP: 2.48634	Reactive groups: 0

Topological Properties
Globularity: 0.0272048	Sterimol/B1: 3.10174	Sterimol/B2: 3.10665	Sterimol/B3: 4.18699
Sterimol/B4: 5.88734	Sterimol/L: 16.6695

Surface and Volume Properties
Accessible surface: 537.697	Positive charged surface: 431.652	Negative charged surface: 99.3872	Volume: 289
Hydrophobic surface: 411.645	Hydrophilic surface: 126.052

Pharmacophoric Properties
Hydrogen bond donors: 0	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.