MMsINC Database Search


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MMsINC code: MMs01604452

Type: Neutral
Formula: C₁₈H₁₇N₅O₄

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17N5O4/c24-17(21-18-19-13-3-1-2-4-14(13)20-18)12-5-6-15(16(11-12)23(25)26)22-7-9-27-10-8-22/h1-6,11H,7-10H2,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.422 kcal/mol

Physical Properties
Molecular Weight: 367.365 g/mol	logS: -5.38543	SlogP: 2.56	Reactive groups: 0

Topological Properties
Globularity: 0.0262677	Sterimol/B1: 3.57828	Sterimol/B2: 3.58304	Sterimol/B3: 4.70546
Sterimol/B4: 5.11556	Sterimol/L: 18.9445

Surface and Volume Properties
Accessible surface: 604.275	Positive charged surface: 362.636	Negative charged surface: 241.64	Volume: 325.625
Hydrophobic surface: 416.297	Hydrophilic surface: 187.978

Pharmacophoric Properties
Hydrogen bond donors: 3	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.