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MMsINC code: MMs03916752

Type: Neutral
Formula: C₁₂H₁₈N₄O₄PS-

SMILES:

S1C(CCOP(O)(O)=O)=C(N(Cc2cnc(nc2N)C)[CH-]1)C

InChI:

InChI=1/C12H18N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2,13,14,15)(H2,17,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.6021 kcal/mol

Physical Properties
Molecular Weight: 345.34 g/mol	logS: -1.29785	SlogP: 0.96241	Reactive groups: 0

Topological Properties
Globularity: 0.0648442	Sterimol/B1: 2.37496	Sterimol/B2: 2.76031	Sterimol/B3: 4.64148
Sterimol/B4: 6.43128	Sterimol/L: 18.0906

Surface and Volume Properties
Accessible surface: 569.754	Positive charged surface: 319.561	Negative charged surface: 250.193	Volume: 293.875
Hydrophobic surface: 263.622	Hydrophilic surface: 306.132

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

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

MMs03916753
SIAL-ZINC04523198