MMsINC Database Search


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MMsINC code: MMs02661697

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C)c1cc(-n2cc(nc2)-c2ccc([N+](=O)[O-])cc2)c(NC)cc1

InChI:

InChI=1/C17H16N4O3/c1-18-15-8-7-14(24-2)9-17(15)20-10-16(19-11-20)12-3-5-13(6-4-12)21(22)23/h3-11,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.445 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.73922	SlogP: 3.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0355542	Sterimol/B1: 2.43917	Sterimol/B2: 2.44361	Sterimol/B3: 4.18795
Sterimol/B4: 9.0166	Sterimol/L: 17.3686

Surface and Volume Properties
Accessible surface: 571.887	Positive charged surface: 346.589	Negative charged surface: 225.298	Volume: 298.375
Hydrophobic surface: 446.736	Hydrophilic surface: 125.151

Pharmacophoric Properties
Hydrogen bond donors: 1	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.