MMsINC Database Search


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MMsINC code: MMs02233825

Type: Ionized
Formula: C₁₄H₁₈N₃O₃+

SMILES:

O=C(C[NH+](CC)CC)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C14H17N3O3/c1-3-16(4-2)9-14(18)12-8-15-13-6-5-10(17(19)20)7-11(12)13/h5-8,15H,3-4,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8869 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -3.29784	SlogP: 1.1835	Reactive groups: 0

Topological Properties
Globularity: 0.10743	Sterimol/B1: 2.49383	Sterimol/B2: 3.44988	Sterimol/B3: 5.67304
Sterimol/B4: 6.44192	Sterimol/L: 14.1103

Surface and Volume Properties
Accessible surface: 516.896	Positive charged surface: 293.393	Negative charged surface: 217.825	Volume: 266.75
Hydrophobic surface: 314.421	Hydrophilic surface: 202.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02233824
NCID-ZINC01574809