MMsINC Database Search


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MMsINC code: MMs03779848

Type: Neutral
Formula: C₁₂H₁₉N₇O₃

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=NC1=O)NN(C)C

InChI:

InChI=1/C12H19N7O3/c1-7-5-19(12(21)14-11(7)16-18(2)3)10-4-8(15-17-13)9(6-20)22-10/h5,8-10,20H,4,6H2,1-3H3,(H,14,16,21)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9379 kcal/mol

Physical Properties
Molecular Weight: 309.33 g/mol	logS: -0.52921	SlogP: 0.5767	Reactive groups: 1

Topological Properties
Globularity: 0.141502	Sterimol/B1: 2.39612	Sterimol/B2: 3.44345	Sterimol/B3: 6.62318
Sterimol/B4: 6.97623	Sterimol/L: 13.8934

Surface and Volume Properties
Accessible surface: 555.205	Positive charged surface: 384.882	Negative charged surface: 170.323	Volume: 278.25
Hydrophobic surface: 362.012	Hydrophilic surface: 193.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.