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MMsINC code: MMs03082992

Type: Ionized
Formula: C₁₂H₁₉N₆O₃+

SMILES:

O1C(CO)C([NH3+])C(O)C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/p+1/t6-,7-,9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.041 kcal/mol

Physical Properties
Molecular Weight: 295.323 g/mol	logS: -1.03872	SlogP: -2.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0461208	Sterimol/B1: 2.80324	Sterimol/B2: 3.41646	Sterimol/B3: 4.41776
Sterimol/B4: 5.41042	Sterimol/L: 14.5319

Surface and Volume Properties
Accessible surface: 501.919	Positive charged surface: 442.82	Negative charged surface: 59.0991	Volume: 267.875
Hydrophobic surface: 305.825	Hydrophilic surface: 196.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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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Parent related molecule:

MMs03082991
PUBCHEM-ZINC03875394