MMsINC Database Search


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MMsINC code: MMs02341459

Type: Neutral
Formula: C₁₇H₁₈N₆O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNc1ncnc2n(cnc12)C1CCCC1

InChI:

InChI=1/C17H18N6O2/c24-23(25)14-7-5-12(6-8-14)9-18-16-15-17(20-10-19-16)22(11-21-15)13-3-1-2-4-13/h5-8,10-11,13H,1-4,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3988 kcal/mol

Physical Properties
Molecular Weight: 338.371 g/mol	logS: -4.98772	SlogP: 3.8236	Reactive groups: 0

Topological Properties
Globularity: 0.0514561	Sterimol/B1: 2.42661	Sterimol/B2: 4.23151	Sterimol/B3: 4.83842
Sterimol/B4: 5.5118	Sterimol/L: 18.4567

Surface and Volume Properties
Accessible surface: 597.303	Positive charged surface: 382.931	Negative charged surface: 214.372	Volume: 311.125
Hydrophobic surface: 412.793	Hydrophilic surface: 184.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.