MMsINC Database Search


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MMsINC code: MMs03779838

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

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

InChI:

InChI=1/C12H18N6O3/c1-7-5-18(12(20)14-11(7)17(2)3)10-4-8(15-16-13)9(6-19)21-10/h5,8-10,19H,4,6H2,1-3H3/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.08 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -0.65035	SlogP: 1.0721	Reactive groups: 1

Topological Properties
Globularity: 0.130324	Sterimol/B1: 2.40505	Sterimol/B2: 3.62717	Sterimol/B3: 6.11921
Sterimol/B4: 6.31536	Sterimol/L: 13.9735

Surface and Volume Properties
Accessible surface: 517.734	Positive charged surface: 351.715	Negative charged surface: 166.019	Volume: 263.625
Hydrophobic surface: 325.166	Hydrophilic surface: 192.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.