MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02420042

Type: Ionized
Formula: C₁₃H₂₀N₆O₃

SMILES:

O1C(CO)C([NH2+]C)C([O-])C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C13H19N6O3/c1-14-8-7(4-20)22-13(10(8)21)19-6-17-9-11(18(2)3)15-5-16-12(9)19/h5-8,10,13-14,20H,4H2,1-3H3/q-1/p+1/t7-,8+,10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1275 kcal/mol

Physical Properties
Molecular Weight: 308.342 g/mol	logS: -1.18582	SlogP: -1.7616	Reactive groups: 0

Topological Properties
Globularity: 0.0836247	Sterimol/B1: 2.24261	Sterimol/B2: 2.81772	Sterimol/B3: 4.71744
Sterimol/B4: 6.73986	Sterimol/L: 15.5241

Surface and Volume Properties
Accessible surface: 538.001	Positive charged surface: 456.285	Negative charged surface: 81.7159	Volume: 284.375
Hydrophobic surface: 341.41	Hydrophilic surface: 196.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02420041
NCID-ZINC04963407