MMsINC Database Search


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MMsINC code: MMs03212640

Type: Neutral
Formula: C₉H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cc(CNC)c(NC)cc1

InChI:

InChI=1/C9H13N3O2/c1-10-6-7-5-8(12(13)14)3-4-9(7)11-2/h3-5,10-11H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8495 kcal/mol

Physical Properties
Molecular Weight: 195.222 g/mol	logS: -1.71207	SlogP: 1.6223	Reactive groups: 0

Topological Properties
Globularity: 0.0644935	Sterimol/B1: 2.43024	Sterimol/B2: 3.17026	Sterimol/B3: 3.77144
Sterimol/B4: 6.6464	Sterimol/L: 11.9218

Surface and Volume Properties
Accessible surface: 403.774	Positive charged surface: 275.681	Negative charged surface: 128.093	Volume: 186.625
Hydrophobic surface: 283.733	Hydrophilic surface: 120.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03212641
PUBCHEM-ZINC05140943