MMsINC Database Search


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MMsINC code: MMs02203080

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

O=C(Nc1ccc(N(C)C)cc1[N+](=O)[O-])C

InChI:

InChI=1/C10H13N3O3/c1-7(14)11-9-5-4-8(12(2)3)6-10(9)13(15)16/h4-6H,1-3H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8024 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -2.31197	SlogP: 1.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0237777	Sterimol/B1: 2.38562	Sterimol/B2: 2.74207	Sterimol/B3: 3.18955
Sterimol/B4: 5.96935	Sterimol/L: 13.15

Surface and Volume Properties
Accessible surface: 421.489	Positive charged surface: 269.82	Negative charged surface: 151.668	Volume: 203.75
Hydrophobic surface: 307.463	Hydrophilic surface: 114.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.