MMsINC Database Search


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MMsINC code: MMs00760768

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1ccc(NCCN)cc1NCc1ccccc1

InChI:

InChI=1/C15H18N4O2/c16-8-9-17-13-6-7-15(19(20)21)14(10-13)18-11-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4925 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -3.22729	SlogP: 2.8439	Reactive groups: 0

Topological Properties
Globularity: 0.044925	Sterimol/B1: 2.67561	Sterimol/B2: 3.59706	Sterimol/B3: 3.69683
Sterimol/B4: 7.21383	Sterimol/L: 17.5753

Surface and Volume Properties
Accessible surface: 553.845	Positive charged surface: 335.156	Negative charged surface: 218.69	Volume: 277.5
Hydrophobic surface: 383.162	Hydrophilic surface: 170.683

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

MMs00760769
CHEMBRIDGE-ZINC04046666