MMsINC Database Search


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MMsINC code: MMs02920485

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O=C(N(Cc1cn(nc1C)C)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H18N4O3/c1-12-14(11-19(3)17-12)10-18(2)16(21)9-6-13-4-7-15(8-5-13)20(22)23/h4-9,11H,10H2,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0633 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.13241	SlogP: 2.93412	Reactive groups: 0

Topological Properties
Globularity: 0.0761668	Sterimol/B1: 2.31918	Sterimol/B2: 2.73333	Sterimol/B3: 4.98241
Sterimol/B4: 7.18285	Sterimol/L: 17.2937

Surface and Volume Properties
Accessible surface: 569.1	Positive charged surface: 331.758	Negative charged surface: 237.342	Volume: 298.625
Hydrophobic surface: 420.711	Hydrophilic surface: 148.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.