MMsINC Database Search


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MMsINC code: MMs03243501

Type: Neutral
Formula: C₉H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(NCC(N)C)cc1

InChI:

InChI=1/C9H13N3O2/c1-7(10)6-11-8-2-4-9(5-3-8)12(13)14/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0085 kcal/mol

Physical Properties
Molecular Weight: 195.222 g/mol	logS: -1.99014	SlogP: 1.3539	Reactive groups: 0

Topological Properties
Globularity: 0.0332502	Sterimol/B1: 2.65586	Sterimol/B2: 2.79601	Sterimol/B3: 3.07448
Sterimol/B4: 4.84509	Sterimol/L: 14.0529

Surface and Volume Properties
Accessible surface: 409.398	Positive charged surface: 233.87	Negative charged surface: 175.528	Volume: 186.125
Hydrophobic surface: 236.376	Hydrophilic surface: 173.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03243502
PUBCHEM-ZINC05336157